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Sitagliptin
Sitagliptin ID: API-9308
CAS:486460-32-6
Supplier:APIchem

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SMILES:FC(F)(F)c1n2CCN(Cc2nn1)C(=O)C[C@H](N)Cc1c(F)cc(F)c(F)c1	ChemMol.com
FORMULA: C16H15F6N5O
MASS: 407.3136
EXACT MASS: 407.1180794
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   F   4    8.7775     9.1844     7.4021     0.0000 
   F   5   10.5210    10.3880     9.1279     4.0000     0.0000 
   F   6   11.4764    11.5614    10.0622     3.4641     2.0000     0.0000 
   O   7    6.2846     5.9125     4.9967     5.0001     4.5826     6.0828 
   N   8    4.6005     4.3933     3.2770     5.2915     6.0000     7.2111 
   N   9    2.7060     2.4010     1.5956     6.9283     8.0001     9.1652 
   N  10    3.5651     2.5788     2.9411     7.9819     8.3230     9.7549 
   N  11    7.5450     7.3896     6.1667     3.6056     3.0000     4.3589 
   N  12    2.7061     1.5956     2.4010     8.4729     9.1537    10.4923 
   C  13    3.9690     4.0512     2.5704     5.1962     6.5575     7.5498 
   C  14    2.9719     3.1055     1.5845     6.0828     7.5499     8.5440 
   C  15    4.4334     3.9271     3.2824     6.2450     6.5575     7.9372 
   C  16    3.5685     2.9418     2.5841     7.0001     7.5499     8.8882 
   C  17    5.9661     5.9956     4.5607     3.6056     4.5827     5.5678 
   C  18    6.9653     6.9797     5.5585     3.0000     3.6056     4.5826 
   C  19    5.5754     5.3916     4.2232     4.5826     5.0001     6.2450 
   C  20    7.4850     7.6547     6.0714     2.0000     3.4641     4.0000 
   C  21    2.0000     1.4142     1.4142     7.8804     8.9743    10.1590 
   C  22    8.4821     8.6234     7.0681     1.7321     2.6458     3.0000 
   C  23    1.0000     1.0001     1.0000     8.2808     9.7270    10.7915 
   C  24    9.0805     9.3404     7.6762     1.0000     3.0000     2.6457 
   C  25    8.9642     8.9583     7.5557     2.6458     1.7321     2.6458 
   C  26    9.9639     9.9509     8.5549     3.0000     1.0000     1.7320 
   C  27   10.0686    10.2961     8.6614     1.7320     2.6457     1.7320 
   C  28   10.4780    10.5782     9.0637     2.6457     1.7320     1.0000 
   H  29    3.8686     4.1673     2.4558     5.0181     6.7707     7.6120 
   H  30    4.5433     4.6702     3.1333     4.5869     6.0149     6.9482 
   H  31    2.3783     2.6751     0.9736     6.5340     8.1543     9.1062 
   H  32    3.0880     3.4721     1.6784     5.7470     7.5384     8.3962 
   H  33    5.0497     4.5363     3.8736     5.9981     6.0149     7.4664 
   H  34    4.6497     3.9596     3.6244     6.7559     6.7707     8.2567 
   H  35    5.3780     5.4740     3.9676     3.8982     5.1958     6.1177 
   H  36    6.0782     6.2455     4.6639     3.1102     4.6340     5.3984 
   H  37    6.6980     6.6027     5.3106     3.6201     3.8243     5.0105 
   H  38    6.9263     7.1576     5.5157     2.1943     4.0762     4.5875 
   H  39    7.6651     7.9393     6.2605     1.4332     3.7221     3.9400 
   H  40    7.3413     7.0784     5.9962     4.2101     3.3533     4.8708 
   H  41    8.1586     8.0091     6.7759     3.4849     2.3801     3.7980 
   H  42    8.6871     8.5960     7.2908     3.1408     1.8397     3.1408 
   H  43   10.4650    10.7526     9.0665     1.8396     3.1407     1.8397 

              O   7      N   8      N   9      N  10      N  11      N  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.7320     0.0000 
   N   9    3.6056     2.0000     0.0000 
   N  10    3.7404     2.6956     1.6117     0.0000 
   N  11    1.7321     3.0000     5.0001     5.4101     0.0000 
   N  12    4.5869     3.3000     1.6094     0.9940     6.1919     0.0000 
   C  13    2.6457     1.0000     1.7321     2.9792     3.6056     3.3000 
   C  14    3.4641     1.7320     1.0001     2.5576     4.5826     2.5962 
   C  15    2.0000     1.0000     1.7321     1.8228     3.6055     2.5962 
   C  16    3.0000     1.7321     1.0000     0.9941     4.5826     1.6094 
   C  17    1.7320     1.7320     3.6055     4.4208     1.7321     5.0189 
   C  18    2.0000     2.6458     4.5826     5.2800     1.0000     5.9447 
   C  19    1.0000     1.0000     3.0000     3.5497     2.0000     4.2473 
   C  20    3.0000     3.4641     5.2915     6.1500     1.7320     6.7446 
   C  21    4.5198     2.9792     0.9941     1.6094     5.9755     0.9940 
   C  22    3.6055     4.3589     6.2450     7.0111     2.0000     7.6576 
   C  23    5.3817     3.7443     1.7763     2.5788     6.7318     1.7764 
   C  24    4.5826     5.1962     7.0001     7.8804     3.0000     8.4729 
   C  25    3.4641     4.5826     6.5575     7.1096     1.7320     7.8510 
   C  26    4.3590     5.5678     7.5499     8.0549     2.6458     8.8198 
   C  27    5.2915     6.0828     7.9373     8.7427     3.6055     9.3776 
   C  28    5.1962     6.2450     8.1854     8.8219     3.4641     9.5362 
   H  29    3.1512     1.5967     2.0295     3.4519     3.8982     3.6387 
   H  30    2.4060     1.0813     2.3452     3.5000     3.1103     3.8923 
   H  31    4.0762     2.3452     1.0813     2.6825     5.1958     2.4829 
   H  32    3.7221     2.0296     1.5968     3.1756     4.6340     3.1598 
   H  33    1.4332     1.0812     2.3451     2.3102     3.1102     3.1597 
   H  34    2.1944     1.5968     2.0295     1.5645     3.8982     2.4828 
   H  35    2.0296     1.4156     3.1102     4.0869     2.3452     4.5955 
   H  36    2.3452     2.1829     3.8982     4.8717     2.0296     5.3926 
   H  37    1.3800     2.2146     4.2029     4.7663     0.8743     5.4818 
   H  38    2.9562     3.1022     4.8263     5.7966     2.0296     6.3275 
   H  39    3.5889     3.8917     5.6193     6.5872     2.3451     7.1245 
   H  40    1.2347     2.7430     4.7206     4.9727     0.6201     5.8026 
   H  41    2.2901     3.6200     5.6200     6.0050     0.6200     6.8012 
   H  42    2.9436     4.2029     6.1988     6.6443     1.2347     7.4236 
   H  43    5.8809     6.6018     8.4158     9.2781     4.2100     9.8851 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     2.0000     0.0000 
   C  16    2.0000     1.7321     1.0001     0.0000 
   C  17    2.0000     2.9999     2.6457     3.4641     0.0000 
   C  18    3.0000     4.0000     3.4641     4.3590     1.0001     0.0000 
   C  19    1.7320     2.6457     1.7320     2.6458     1.0000     1.7321 
   C  20    3.6055     4.5826     4.3589     5.1962     1.7321     1.0000 
   C  21    2.6956     1.8228     2.5576     1.6117     4.5992     5.5765 
   C  22    4.5826     5.5677     5.1961     6.0828     2.6458     1.7320 
   C  23    3.2418     2.2533     3.4783     2.5818     5.2319     6.2295 
   C  24    5.2915     6.2450     6.0828     6.9283     3.4642     2.6458 
   C  25    5.0000     6.0000     5.2915     6.2450     3.0000     2.0000 
   C  26    6.0000     7.0000     6.2450     7.2112     4.0001     3.0000 
   C  27    6.2450     7.2111     6.9282     7.8103     4.3590     3.4641 
   C  28    6.5575     7.5498     7.0000     7.9373     4.5826     3.6055 
   H  29    0.6200     1.0812     2.3451     2.5068     2.1943     3.1671 
   H  30    0.6200     1.5967     2.0296     2.5069     1.4331     2.4267 
   H  31    1.5968     0.6201     2.5069     2.0296     3.5889     4.5876 
   H  32    1.0813     0.6200     2.5069     2.3452     2.9561     3.9400 
   H  33    2.0295     2.5068     0.6199     1.5968     2.4059     3.1022 
   H  34    2.3451     2.5068     0.6200     1.0812     3.1512     3.8918 
   H  35    1.4331     2.4266     2.4059     3.1022     0.6200     1.5968 
   H  36    2.1943     3.1671     3.1512     3.8918     0.6201     1.0813 
   H  37    2.7430     3.7288     2.9435     3.8787     0.8743     0.6201 
   H  38    3.1102     4.0630     4.0507     4.8212     1.4157     1.0813 
   H  39    3.8981     4.8384     4.8281     5.6148     2.1829     1.5967 
   H  40    3.4849     4.4186     3.2069     4.2029     1.8397     1.4158 
   H  41    4.2100     5.1927     4.2100     5.1928     2.2901     1.4158 
   H  42    4.7206     5.7153     4.8399     5.8142     2.7431     1.7732 
   H  43    6.7055     7.6540     7.4715     8.3334     4.8708     4.0130 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.6458     0.0000 
   C  21    3.9773     6.2794     0.0000 
   C  22    3.4641     1.0000     7.2370     0.0000 
   C  23    4.7383     6.8358     1.0001     7.8205     0.0000 
   C  24    4.3590     1.7321     7.9819     1.0001     8.4901     0.0000 
   C  25    3.6055     1.7320     7.5488     1.0000     8.2262     1.7321 
   C  26    4.5826     2.6458     8.5398     1.7321     9.2252     2.0000 
   C  27    5.1962     2.6458     8.9249     1.7321     9.4612     1.0000 
   C  28    5.2915     3.0000     9.1795     2.0000     9.7992     1.7320 
   H  29    2.1829     3.6167     2.9036     4.6148     3.2708     5.2294 
   H  30    1.4156     2.9898     3.3146     3.9716     3.8489     4.6716 
   H  31    3.2657     5.1246     1.5646     6.1177     1.7469     6.7559 
   H  32    2.8114     4.3998     2.3102     5.3984     2.5369     5.9982 
   H  33    1.4155     4.0507     3.1756     4.8210     4.0978     5.7470 
   H  34    2.1829     4.8282     2.6824     5.6148     3.6616     6.5339 
   H  35    1.0813     2.1829     4.0967     3.1512     4.6747     3.8918 
   H  36    1.5968     1.4156     4.8800     2.4059     5.4202     3.1022 
   H  37    1.2347     1.6200     5.1898     2.2901     5.9075     3.2380 
   H  38    2.4060     0.6200     5.8035     1.5967     6.3108     2.1829 
   H  39    3.1512     0.6200     6.5933     1.0813     7.0790     1.4157 
   H  40    1.7732     2.2901     5.6713     2.6200     6.4830     3.6201 
   H  41    2.6200     1.8397     6.5951     1.7732     7.3504     2.7431 
   H  42    3.2070     1.8397     7.1820     1.4158     7.9072     2.2901 
   H  43    5.7415     3.1408     9.3970     2.2901     9.8949     1.4157 

              C  25      C  26      C  27      C  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0001     0.0000 
   C  27    2.0000     1.7320     0.0000 
   C  28    1.7321     1.0000     1.0000     0.0000 
   H  29    5.1440     6.1382     6.2098     6.6127     0.0000 
   H  30    4.4225     5.4216     5.6266     5.9534     0.7970     0.0000 
   H  31    6.5861     7.5857     7.7335     8.1091     1.5278     2.1653 
   H  32    5.9239     6.9194     6.9830     7.3968     0.7847     1.5278 
   H  33    4.8263     5.7557     6.5469     6.5508     2.6462     2.1562 
   H  34    5.6193     6.5416     7.3422     7.3456     2.9532     2.6464 
   H  35    3.5889     4.5876     4.8282     5.1246     1.5762     0.8347 
   H  36    2.9561     3.9400     4.0507     4.3998     2.2154     1.5763 
   H  37    2.3716     3.3533     4.0131     4.0602     3.0239     2.2365 
   H  38    2.3451     3.2657     3.1512     3.5889     3.0610     2.4902 
   H  39    2.0296     2.8114     2.4060     2.9562     3.8149     3.2787 
   H  40    2.2901     3.1409     4.2101     4.0131     3.8638     3.0671 
   H  41    1.2347     2.0699     3.2070     2.9436     4.4781     3.6980 
   H  42    0.6200     1.4158     2.6200     2.2901     4.9330     4.1752 
   H  43    2.6200     2.2900     0.6200     1.4158     6.6285     6.0855 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7971     0.0000 
   H  33    3.0557     2.9499     0.0000 
   H  34    2.9499     3.0557     0.7971     0.0000 
   H  35    3.0000     2.3438     2.3121     2.9753     0.0000 
   H  36    3.7118     3.0000     2.9753     3.6918     0.7971     0.0000 
   H  37    4.3378     3.7617     2.5340     3.3298     1.4767     1.2869 
   H  38    4.5826     3.8383     3.8190     4.5665     1.7321     0.9350 
   H  39    5.3421     4.5826     4.5664     5.3283     2.5291     1.7320 
   H  40    5.0385     4.5519     2.6629     3.4289     2.3980     2.2861 
   H  41    5.8037     5.2253     3.6980     4.4782     2.9097     2.4960 
   H  42    6.3172     5.6991     4.3418     5.1263     3.3573     2.8259 
   H  43    8.1563     7.3908     7.1101     7.9028     5.3074     4.5177 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    1.6310     0.0000 
   H  39    2.2128     0.7970     0.0000 
   H  40    1.0000     2.4960     2.9097     0.0000 
   H  41    1.4674     2.2861     2.3980     1.0739     0.0000 
   H  42    2.0000     2.3980     2.2861     1.7321     0.6582     0.0000 
   H  43    4.5802     3.5955     2.8161     4.8185     3.8242     3.2400 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
   F   1   -0.1631519960
   F   2   -0.1631519960
   F   3   -0.1631519960
   F   4   -0.2051077396
   F   5   -0.2024713844
   F   6   -0.2023891018
   O   7   -0.2755360786
   N   8   -0.2923803040
   N   9   -0.3048298905
   N  10   -0.1324346856
   N  11   -0.3265068591
   N  12   -0.1249907893
   C  13    0.0331933886
   C  14    0.0421575649
   C  15    0.0746176019
   C  16    0.1511828467
   C  17    0.0396415850
   C  18    0.0171660295
   C  19    0.2174744387
   C  20   -0.0091690319
   C  21    0.2376451290
   C  22   -0.0078226735
   C  23    0.4524110046
   C  24    0.1294988726
   C  25   -0.0176411409
   C  26    0.1588298009
   C  27    0.0119255881
   C  28    0.1611276281
   H  29    0.0482106536
   H  30    0.0482106536
   H  31    0.0508119075
   H  32    0.0508119075
   H  33    0.0545068217
   H  34    0.0545068217
   H  35    0.0373687201
   H  36    0.0373687201
   H  37    0.0465905593
   H  38    0.0329190745
   H  39    0.0329190745
   H  40    0.1184931438
   H  41    0.1184931438
   H  42    0.0650635570
   H  43    0.0675894297


BOND ANGLES
  13    8   15   C3  Nam   C3    120.001
  13    8   19   C3  Nam   C2    120.001
  15    8   19   C3  Nam   C2    119.999
  14    9   16   C3  Nar  Car    119.998
  14    9   21   C3  Nar  Car    132.152
  16    9   21  Car  Nar  Car    107.850
  12   10   16  Nar  Nar  Car    108.101
  18   11   40   C3   N3   HC    119.997
  18   11   41   C3   N3   HC    120.002
  40   11   41   HC   N3   HC    120.001
  10   12   21  Nar  Nar  Car    108.098
   8   13   14  Nam   C3   C3    120.001
   8   13   29  Nam   C3   HC    160.004
   8   13   30  Nam   C3   HC     80.006
  14   13   29   C3   C3   HC     79.995
  14   13   30   C3   C3   HC    159.993
  29   13   30   HC   C3   HC     79.998
   9   14   13  Nar   C3   C3    120.001
   9   14   31  Nar   C3   HC     79.996
   9   14   32  Nar   C3   HC    159.993
  13   14   31   C3   C3   HC    160.003
  13   14   32   C3   C3   HC     80.006
  31   14   32   HC   C3   HC     79.997
   8   15   16  Nam   C3  Car    120.001
   8   15   33  Nam   C3   HC     80.000
   8   15   34  Nam   C3   HC    160.009
  16   15   33  Car   C3   HC    159.999
  16   15   34  Car   C3   HC     79.990
  33   15   34   HC   C3   HC     80.009
   9   16   10  Nar  Car  Nar    107.850
   9   16   15  Nar  Car   C3    119.998
  10   16   15  Nar  Car   C3    132.152
  18   17   19   C3   C3   C2    120.001
  18   17   35   C3   C3   HC    159.993
  18   17   36   C3   C3   HC     79.996
  19   17   35   C2   C3   HC     80.006
  19   17   36   C2   C3   HC    160.003
  35   17   36   HC   C3   HC     79.997
  11   18   17   N3   C3   C3    119.998
  11   18   20   N3   C3   C3    120.001
  11   18   37   N3   C3   HC     60.003
  17   18   20   C3   C3   C3    120.001
  17   18   37   C3   C3   HC     59.995
  20   18   37   C3   C3   HC    179.974
   7   19    8   O2   C2  Nam    120.001
   7   19   17   O2   C2   C3    120.001
   8   19   17  Nam   C2   C3    119.999
  18   20   22   C3   C3  Car    119.999
  18   20   38   C3   C3   HC     80.006
  18   20   39   C3   C3   HC    159.996
  22   20   38  Car   C3   HC    159.996
  22   20   39  Car   C3   HC     80.006
  38   20   39   HC   C3   HC     79.990
   9   21   12  Nar  Car  Nar    108.101
   9   21   23  Nar  Car   C3    125.944
  12   21   23  Nar  Car   C3    125.955
  20   22   24   C3  Car  Car    120.001
  20   22   25   C3  Car  Car    120.001
  24   22   25  Car  Car  Car    119.998
   1   23    2    F   C3    F     89.998
   1   23    3    F   C3    F     90.005
   1   23   21    F   C3  Car    179.974
   2   23    3    F   C3    F    179.974
   2   23   21    F   C3  Car     89.995
   3   23   21    F   C3  Car     90.002
   4   24   22    F  Car  Car    119.998
   4   24   27    F  Car  Car    120.001
  22   24   27  Car  Car  Car    120.001
  22   25   26  Car  Car  Car    119.998
  22   25   42  Car  Car   HC    120.002
  26   25   42  Car  Car   HC    120.000
   5   26   25    F  Car  Car    119.998
   5   26   28    F  Car  Car    120.001
  25   26   28  Car  Car  Car    120.001
  24   27   28  Car  Car  Car    120.001
  24   27   43  Car  Car   HC    119.998
  28   27   43  Car  Car   HC    120.002
   6   28   26    F  Car  Car    119.999
   6   28   27    F  Car  Car    120.001
  26   28   27  Car  Car  Car    120.001


TORSION ANGLES
  15    8   13   14      0.026
  15    8   13   29    179.974
  15    8   13   30    179.974
  19    8   13   14    179.974
  19    8   13   29      0.026
  19    8   13   30      0.026
  13    8   15   16      0.026
  13    8   15   33    179.974
  13    8   15   34    179.974
  19    8   15   16    179.974
  19    8   15   33      0.026
  19    8   15   34      0.026
  13    8   19    7    179.974
  13    8   19   17      0.026
  15    8   19    7      0.026
  15    8   19   17    179.974
  16    9   14   13      0.026
  16    9   14   31    179.974
  16    9   14   32    179.974
  21    9   14   13    179.974
  21    9   14   31      0.026
  21    9   14   32      0.026
  14    9   16   10    179.974
  14    9   16   15      0.026
  21    9   16   10      0.026
  21    9   16   15    179.974
  14    9   21   12    179.974
  14    9   21   23      0.026
  16    9   21   12      0.026
  16    9   21   23    179.974
  16   10   12   21      0.026
  12   10   16    9      0.026
  12   10   16   15    179.974
  17   18   11   40      0.026
  17   18   11   41    179.974
  20   18   11   40    179.974
  20   18   11   41      0.026
  37   18   11   40      0.026
  37   18   11   41    179.974
  10   12   21    9      0.026
  10   12   21   23    179.974
   8   13   14    9      0.026
   8   13   14   31    179.974
   8   13   14   32    179.974
  29   13   14    9    179.974
  29   13   14   31      0.026
  29   13   14   32      0.026
  30   13   14    9    179.974
  30   13   14   31      0.026
  30   13   14   32      0.026
   8   15   16    9      0.026
   8   15   16   10    179.974
  33   15   16    9    179.974
  33   15   16   10      0.026
  34   15   16    9    179.974
  34   15   16   10      0.026
  19   17   18   11      0.026
  19   17   18   20    179.974
  19   17   18   37      0.026
  35   17   18   11    179.974
  35   17   18   20      0.026
  35   17   18   37    179.974
  36   17   18   11    179.974
  36   17   18   20      0.026
  36   17   18   37    179.974
  18   17   19    7      0.026
  18   17   19    8    179.974
  35   17   19    7    179.974
  35   17   19    8      0.026
  36   17   19    7    179.974
  36   17   19    8      0.026
  11   18   20   22      0.026
  11   18   20   38    179.974
  11   18   20   39    179.974
  17   18   20   22    179.974
  17   18   20   38      0.026
  17   18   20   39      0.026
  37   18   20   22    179.974
  37   18   20   38      0.026
  37   18   20   39      0.026
  18   20   22   24    179.974
  18   20   22   25      0.026
  38   20   22   24      0.026
  38   20   22   25    179.974
  39   20   22   24      0.026
  39   20   22   25    179.974
   9   21   23    1    179.974
   9   21   23    2    179.974
   9   21   23    3      0.026
  12   21   23    1      0.026
  12   21   23    2      0.026
  12   21   23    3    179.974
  20   22   24    4      0.026
  20   22   24   27    179.974
  25   22   24    4    179.974
  25   22   24   27      0.026
  20   22   25   26    179.974
  20   22   25   42      0.026
  24   22   25   26      0.026
  24   22   25   42    179.974
   4   24   27   28    179.974
   4   24   27   43      0.026
  22   24   27   28      0.026
  22   24   27   43    179.974
  22   25   26    5    179.974
  22   25   26   28      0.026
  42   25   26    5      0.026
  42   25   26   28    179.974
   5   26   28    6      0.026
   5   26   28   27    179.974
  25   26   28    6    179.974
  25   26   28   27      0.026
  24   27   28    6    179.974
  24   27   28   26      0.026
  43   27   28    6      0.026
  43   27   28   26    179.974


CHIRAL ATOMS
  43   27   28   26    179.974