3D structure for 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE (DB07393)

11505541
  -OEChem-10051721013D

48 52  0     0  0  0  0  0  0999 V2000
   -0.0044   -0.4259   -1.2113 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3073   -0.4408    0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.4221    0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    1.6492    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.6560    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    2.7499    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    2.6909    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    3.5349    1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578    3.9328    1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    0.6156   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    0.6511   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.8963   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.3337   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.3960   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -1.7936    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -3.1680   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    0.8475   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    0.9730   -1.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -2.9162    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -4.2906    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7499    0.5510   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    0.6951   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222   -0.7079    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.6691    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -4.1646    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3811   -0.2409   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   -0.1407   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    3.4484    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4009    2.3512    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    2.2279    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814    3.0079    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    4.4310    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5457    2.9308    2.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.5489    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    4.5438    0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.8456    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -3.2923   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    1.4663   -2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    1.6262   -2.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -2.8181    3.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434   -5.2627   -0.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105    0.9364   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    1.1293   -2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670   -1.3295    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -1.3269    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -5.0384    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4337   -0.4848   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -0.3711   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  2  0  0  0  0
  3 14  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 25  2  0  0  0  0
 19 40  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
 21 42  1  0  0  0  0
 22 27  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GSKNNHAAFLPYHG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
C1CCC2=C(P(C(=C2C1)C1=NC=CC=C1)C1=CC=CC=C1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2

> <INCHI_KEY>
GSKNNHAAFLPYHG-UHFFFAOYSA-N

> <FORMULA>
C24H21N2P

> <MOLECULAR_WEIGHT>
368.4107

> <EXACT_MASS>
368.144235194

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014935758904025308

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48086208050127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.1564

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.080176103995188

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
110.34730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE (DB07393)

Structure for 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE (DB07393)