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BP-11785
BP-11785
ID: BP-11785
Supplier:BroadPharm

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SMILES:c12c(OC3(CC1N)CCN(CC3)C(=O)c1ccc3c(c1)cn[nH]3)cn(n2)C(C)(C)C	
FORMULA: C22H28N6O2
MASS: 408.4967
EXACT MASS: 408.2273742
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   O   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   N   7    0.6000     0.9708     1.5384     1.7912     1.6204     1.0962 
   N   8    0.9708     0.9708     1.5627     1.9853     1.9853     1.5627 
   C   9    0.9708     0.6000     1.0962     1.6204     1.7912     1.5384 
   C  10    1.5874     1.2000     0.6000     0.6000     1.2000     1.5874 
   C  11    2.1634     1.8000     1.2001     1.0393     1.5875     2.0785 
   N  12    2.4000     2.1634     1.5875     1.2001     1.5875     2.1634 
   C  13    2.1634     2.0785     1.5875     1.0393     1.2001     1.8000 
   C  14    1.5875     1.5875     1.2001     0.6001     0.6001     1.2001 
   N  15    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   C  16    2.9980     2.7475     2.1614     1.7980     2.1614     2.7476 
   C  17    3.4484     3.2617     2.6930     2.2623     2.5240     3.1236 
   O  18    3.2737     2.9269     2.3270     2.1007     2.5618     3.1169 
   C  19    4.0446     3.8401     3.2618     2.8540     3.1237     3.7235 
   C  20    4.4241     4.2802     3.7220     3.2618     3.4485     4.0446 
   C  21    4.2802     4.2175     3.6988     3.1791     3.2618     3.8401 
   C  22    3.7220     3.6988     3.2085     2.6609     2.6931     3.2618 
   C  23    3.2617     3.1790     2.6608     2.1414     2.2623     2.8539 
   N  24    4.6735     4.6681     4.1788     3.6310     3.6379     4.1909 
   N  25    4.4217     4.4898     4.0512     3.4725     3.3840     3.8984 
   C  26    3.8229     3.8918     3.4615     2.8786     2.7847     3.3043 
   C  27    1.5526     1.5526     2.1292     2.5800     2.5800     2.1292 
   C  28    1.9974     1.8353     2.3433     2.8698     2.9761     2.5950 
   C  29    1.8353     1.9974     2.5950     2.9761     2.8698     2.3433 
   C  30    1.2435     1.4723     2.0714     2.4067     2.2740     1.7458 

              N   7      N   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   C  10    2.1239     2.1590     1.6623     0.0000 
   C  11    2.7158     2.7570     2.2462     0.6001     0.0000 
   N  12    2.9895     3.1338     2.6813     1.0393     0.6000     0.0000 
   C  13    2.7631     3.0168     2.6556     1.2001     1.0392     0.6000 
   C  14    2.1841     2.4822     2.1841     1.0393     1.2000     1.0392 
   N  15    1.3024     1.8753     2.0055     2.1613     2.6134     2.6137 
   C  16    3.5870     3.7182     3.2463     1.5855     1.0374     0.5979 
   C  17    4.0464     4.2299     3.7878     2.1414     1.6244     1.1067 
   O  18    3.8375     3.8800     3.3537     1.7271     1.1272     0.9943 
   C  19    4.6417     4.8103     4.3516     2.6931     2.1414     1.6768 
   C  20    5.0240     5.2433     4.8182     3.1791     2.6608     2.1414 
   C  21    4.8751     5.1575     4.7859     3.2085     2.7618     2.1848 
   C  22    4.3122     4.6210     4.2798     2.7619     2.3834     1.7851 
   C  23    3.8599     4.1230     3.7466     2.1848     1.7850     1.1884 
   N  24    5.2581     5.5845     5.2503     3.7220     3.3111     2.7212 
   N  25    4.9875     5.3641     5.0851     3.6586     3.3284     2.7285 
   C  26    4.3910     4.7642     4.4879     3.0884     2.7953     2.1995 
   C  27    1.0692     0.6000     1.0692     2.7160     3.3076     3.7125 
   C  28    1.6041     1.0375     1.2521     2.8869     3.4493     3.9195 
   C  29    1.2521     1.0375     1.6041     3.1935     3.7925     4.1505 
   C  30    0.6545     0.5989     1.1974     2.6709     3.2706     3.5943 

              C  13      C  14      N  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   N  15    2.1619     1.5859     0.0000 
   C  16    1.0375     1.5855     3.1714     0.0000 
   C  17    1.3256     1.9245     3.4757     0.5999     0.0000 
   O  18    1.5553     2.0324     3.5962     0.5979     0.9960     0.0000 
   C  19    1.9246     2.5240     4.0677     1.1087     0.6001     1.2597 
   C  20    2.2623     2.8539     4.3222     1.6262     1.0393     1.8545 
   C  21    2.1414     2.6930     4.0437     1.7863     1.2001     2.1672 
   C  22    1.6245     2.1414     3.4476     1.5238     1.0393     2.0254 
   C  23    1.1067     1.6767     3.1225     0.9520     0.6000     1.4999 
   N  24    2.5953     3.1024     4.3231     2.3667     1.7913     2.7663 
   N  25    2.4734     2.9024     3.9583     2.4942     1.9853     2.9807 
   C  26    1.8936     2.3043     3.3858     2.0481     1.6205     2.5866 
   C  27    3.6143     3.0822     2.3682     4.2905     4.8136     4.4209 
   C  28    3.9069     3.4206     2.9031     4.4708     5.0257     4.5236 
   C  29    3.9856     3.4206     2.4387     4.7404     5.2363     4.9167 
   C  30    3.4025     2.8310     1.8718     4.1886     4.6690     4.3978 

              C  19      C  20      C  21      C  22      C  23      N  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    0.6000     0.0000 
   C  21    1.0392     0.6000     0.0000 
   C  22    1.2000     1.0392     0.6000     0.0000 
   C  23    1.0393     1.2001     1.0393     0.6001     0.0000 
   N  24    1.6205     1.0963     0.6000     0.9708     1.5385     0.0000 
   N  25    1.9853     1.5627     0.9708     0.9708     1.5627     0.6000 
   C  26    1.7912     1.5384     0.9708     0.6000     1.0963     0.9709 
   C  27    5.3890     5.8325     5.7555     5.2208     4.7200     6.1844 
   C  28    5.5793     6.0603     6.0379     5.5305     4.9986     6.5007 
   C  29    5.8233     6.2361     6.1135     5.5573     5.0897     6.5074 
   C  30    5.2602     5.6591     5.5237     4.9641     4.5039     5.9119 

              N  25      C  26      C  27      C  28      C  29      C  30
              ------------------------------------------------------------------
   N  25    0.0000 
   C  26    0.6000     0.0000 
   C  27    5.9617     5.3618     0.0000 
   C  28    6.3226     5.7238     0.5979     0.0000 
   C  29    6.2392     5.6430     0.5979     1.0356     0.0000 
   C  30    5.6412     5.0451     0.5979     1.1959     0.5980     0.0000 




ATOMIC CHARGES
   C   1    0.1312628707
   C   2    0.1733161827
   O   3   -0.4795513444
   C   4    0.1382924233
   C   5    0.0653627942
   C   6    0.1398923060
   N   7   -0.1691350855
   N   8   -0.2502631314
   C   9    0.1329561521
   C  10    0.0616025955
   C  11    0.0972981323
   N  12   -0.2758364219
   C  13    0.0972981323
   C  14    0.0616025955
   N  15   -0.1261776836
   C  16    0.2490170960
   C  17    0.0537288744
   O  18   -0.2699054125
   C  19    0.0061186375
   C  20    0.0211035566
   C  21    0.1043952497
   C  22    0.0404809034
   C  23    0.0076795373
   N  24   -0.1479030929
   N  25   -0.1463532943
   C  26    0.1236539026
   C  27    0.0868022438
   C  28    0.0244204268
   C  29    0.0244204268
   C  30    0.0244204268


BOND ANGLES
   2    1    6  Car  Car   C3    120.001
   2    1    7  Car  Car  Nar    108.000
   6    1    7   C3  Car  Nar    131.999
   1    2    3  Car  Car   O3    120.001
   1    2    9  Car  Car  Car    108.000
   3    2    9   O3  Car  Car    131.999
   2    3    4  Car   O3   C3    119.999
   3    4    5   O3   C3   C3    120.001
   3    4   10   O3   C3   C3     59.999
   3    4   14   O3   C3   C3    179.974
   5    4   10   C3   C3   C3    179.974
   5    4   14   C3   C3   C3     60.004
  10    4   14   C3   C3   C3    119.996
   4    5    6   C3   C3   C3    120.001
   1    6    5  Car   C3   C3    119.999
   5    6   15   C3   C3   N3    120.001
   1    6   15  Car   C3   N3    120.001
   1    7    8  Car  Nar  Nar    108.003
   7    8    9  Nar  Nar  Car    107.994
   7    8   27  Nar  Nar   C3    126.003
   9    8   27  Car  Nar   C3    126.003
   2    9    8  Car  Car  Nar    108.003
   4   10   11   C3   C3   C3    119.996
  10   11   12   C3   C3  Nam    120.003
  11   12   13   C3  Nam   C3    120.001
  11   12   16   C3  Nam   C2    119.995
  13   12   16   C3  Nam   C2    120.004
  12   13   14  Nam   C3   C3    120.001
   4   14   13   C3   C3   C3    120.003
  12   16   17  Nam   C2  Car    134.994
  12   16   18  Nam   C2   O2    112.499
  17   16   18  Car   C2   O2    112.508
  16   17   19   C2  Car  Car    135.002
  16   17   23   C2  Car  Car    105.002
  19   17   23  Car  Car  Car    119.996
  17   19   20  Car  Car  Car    120.003
  19   20   21  Car  Car  Car    120.001
  20   21   22  Car  Car  Car    120.001
  20   21   24  Car  Car  Nar    132.001
  22   21   24  Car  Car  Nar    107.999
  21   22   23  Car  Car  Car    120.003
  21   22   26  Car  Car  Car    108.005
  23   22   26  Car  Car  Car    131.991
  17   23   22  Car  Car  Car    119.996
  21   24   25  Car  Nar  Nar    107.995
  24   25   26  Nar  Nar  Car    108.008
  22   26   25  Car  Car  Nar    107.994
   8   27   28  Nar   C3   C3    120.004
   8   27   29  Nar   C3   C3    120.004
   8   27   30  Nar   C3   C3     59.996
  28   27   29   C3   C3   C3    119.992
  28   27   30   C3   C3   C3    179.974
  29   27   30   C3   C3   C3     60.008


TORSION ANGLES
   6    1    2    3      0.026
   6    1    2    9    179.974
   7    1    2    3    179.974
   7    1    2    9      0.026
   1    2    3    4      0.026
   9    2    3    4    179.974
   2    3    4    5      0.026
   2    3    4   10    179.974
   2    3    4   14    179.974
   3    4    5    6      0.026
  10    4    5    6    180.000
  14    4    5    6    179.974
   4    5    6    1      0.026
   4    5    6   15    179.974
   5    6    1    2      0.026
   5    6    1    7    179.974
  15    6    1    2    179.974
  15    6    1    7      0.026
   2    1    7    8      0.026
   6    1    7    8    179.974
   1    7    8    9      0.026
   1    7    8   27    179.974
   7    8    9    2      0.026
  27    8    9    2    179.974
   8    9    2    1      0.026
   8    9    2    3    179.974
   3    4   10   11    179.974
   5    4   10   11    180.000
  14    4   10   11      0.026
   4   10   11   12      0.026
  10   11   12   13      0.026
  10   11   12   16    179.974
  11   12   13   14      0.026
  16   12   13   14    179.974
  12   13   14    4      0.026
  13   14    4    3      0.026
  13   14    4    5    179.974
  13   14    4   10      0.026
  11   12   16   17    179.974
  11   12   16   18      0.026
  13   12   16   17      0.026
  13   12   16   18    179.974
  12   16   17   19    179.974
  12   16   17   23      0.026
  18   16   17   19      0.026
  18   16   17   23    179.974
  16   17   19   20    179.974
  23   17   19   20      0.026
  17   19   20   21      0.026
  19   20   21   22      0.026
  19   20   21   24    179.974
  20   21   22   23      0.026
  20   21   22   26    179.974
  24   21   22   23    179.974
  24   21   22   26      0.026
  21   22   23   17      0.026
  26   22   23   17    179.974
  22   23   17   16    179.974
  22   23   17   19      0.026
  20   21   24   25    179.974
  22   21   24   25      0.026
  21   24   25   26      0.026
  24   25   26   22      0.026
  25   26   22   21      0.026
  25   26   22   23    179.974
   7    8   27   28    179.974
   7    8   27   29      0.026
   7    8   27   30      0.026
   9    8   27   28      0.026
   9    8   27   29    179.974
   9    8   27   30    179.974


CHIRAL ATOMS
   9    8   27   30    179.974