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Sitagliptin |
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ID: API-9308 CAS:486460-32-6 Supplier:APIchem 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
15 8 13 C3 Nam C3 120.001
8 13 14 Nam C3 C3 120.001
8 13 29 Nam C3 HC 160.004
8 13 30 Nam C3 HC 80.006
19 8 13 C2 Nam C3 120.001
8 13 14 Nam C3 C3 120.001
8 13 29 Nam C3 HC 160.004
8 13 30 Nam C3 HC 80.006
13 8 15 C3 Nam C3 120.001
8 15 16 Nam C3 Car 120.001
8 15 33 Nam C3 HC 80.000
8 15 34 Nam C3 HC 160.009
19 8 15 C2 Nam C3 119.999
8 15 16 Nam C3 Car 120.001
8 15 33 Nam C3 HC 80.000
8 15 34 Nam C3 HC 160.009
13 8 19 C3 Nam C2 120.001
15 8 19 C3 Nam C2 119.999
16 9 14 Car Nar C3 119.998
9 14 31 Nar C3 HC 79.996
9 14 32 Nar C3 HC 159.993
21 9 14 Car Nar C3 132.152
9 14 31 Nar C3 HC 79.996
9 14 32 Nar C3 HC 159.993
14 9 16 C3 Nar Car 119.998
21 9 16 Car Nar Car 107.850
14 9 21 C3 Nar Car 132.152
9 21 23 Nar Car C3 125.944
16 9 21 Car Nar Car 107.850
9 21 23 Nar Car C3 125.944
16 10 12 Car Nar Nar 108.101
10 12 21 Nar Nar Car 108.098
12 10 16 Nar Nar Car 108.101
20 18 11 C3 C3 N3 120.001
18 11 40 C3 N3 HC 119.997
18 11 41 C3 N3 HC 120.002
37 18 11 HC C3 N3 60.003
18 11 40 C3 N3 HC 119.997
18 11 41 C3 N3 HC 120.002
41 11 40 HC N3 HC 120.001
40 11 41 HC N3 HC 120.001
29 13 14 HC C3 C3 79.995
13 14 31 C3 C3 HC 160.003
13 14 32 C3 C3 HC 80.006
30 13 14 HC C3 C3 159.993
13 14 31 C3 C3 HC 160.003
13 14 32 C3 C3 HC 80.006
14 13 29 C3 C3 HC 79.995
30 13 29 HC C3 HC 79.998
14 13 30 C3 C3 HC 159.993
29 13 30 HC C3 HC 79.998
32 14 31 HC C3 HC 79.997
31 14 32 HC C3 HC 79.997
33 15 16 HC C3 Car 159.999
34 15 16 HC C3 Car 79.990
16 15 33 Car C3 HC 159.999
34 15 33 HC C3 HC 80.009
16 15 34 Car C3 HC 79.990
33 15 34 HC C3 HC 80.009
19 17 18 C2 C3 C3 120.001
17 18 11 C3 C3 N3 119.998
17 18 20 C3 C3 C3 120.001
17 18 37 C3 C3 HC 59.995
35 17 18 HC C3 C3 159.993
17 18 11 C3 C3 N3 119.998
17 18 20 C3 C3 C3 120.001
17 18 37 C3 C3 HC 59.995
36 17 18 HC C3 C3 79.996
17 18 11 C3 C3 N3 119.998
17 18 20 C3 C3 C3 120.001
17 18 37 C3 C3 HC 59.995
18 17 19 C3 C3 C2 120.001
35 17 19 HC C3 C2 80.006
36 17 19 HC C3 C2 160.003
18 17 35 C3 C3 HC 159.993
19 17 35 C2 C3 HC 80.006
36 17 35 HC C3 HC 79.997
18 17 36 C3 C3 HC 79.996
19 17 36 C2 C3 HC 160.003
35 17 36 HC C3 HC 79.997
11 18 20 N3 C3 C3 120.001
18 20 22 C3 C3 Car 119.999
18 20 38 C3 C3 HC 80.006
18 20 39 C3 C3 HC 159.996
37 18 20 HC C3 C3 179.974
18 20 22 C3 C3 Car 119.999
18 20 38 C3 C3 HC 80.006
18 20 39 C3 C3 HC 159.996
11 18 37 N3 C3 HC 60.003
20 18 37 C3 C3 HC 179.974
38 20 22 HC C3 Car 159.996
20 22 24 C3 Car Car 120.001
20 22 25 C3 Car Car 120.001
39 20 22 HC C3 Car 80.006
20 22 24 C3 Car Car 120.001
20 22 25 C3 Car Car 120.001
22 20 38 Car C3 HC 159.996
39 20 38 HC C3 HC 79.990
22 20 39 Car C3 HC 80.006
38 20 39 HC C3 HC 79.990
25 22 24 Car Car Car 119.998
22 24 27 Car Car Car 120.001
24 22 25 Car Car Car 119.998
22 25 26 Car Car Car 119.998
22 25 42 Car Car HC 120.002
42 25 26 HC Car Car 120.000
25 26 28 Car Car Car 120.001
26 25 42 Car Car HC 120.000
43 27 28 HC Car Car 120.002
28 27 43 Car Car HC 120.002
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
C 18 is chiral: clockwise
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