3D structure for 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE (DB08358)

10389239
  -OEChem-10051721193D

42 46  0     0  0  0  0  0  0999 V2000
    4.9293   -3.0181   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.2650    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5734   -1.5046    0.1879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.3446   -0.5348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746   -1.8069   -0.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    0.4439    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    0.7932    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -0.7847   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279   -0.1154    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    0.5715   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355   -0.7064   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616   -1.8728   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.1751   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    0.3932   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    1.0207   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    2.5406   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    0.2739   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    3.0721   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5685    0.8625    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534    0.1168    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7108   -1.2329   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.0526   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9570    0.6838    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8882   -1.9731   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1197   -0.0797    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0849   -1.4097    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    1.8456    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    0.6140    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175    0.2391   -0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.1167    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    2.2200    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.4965   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2834   -2.2298    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -0.6681    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    3.1948   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    1.9029    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    4.1311   -0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.5920   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9956    1.7242    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875   -3.0172   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0476    0.3617    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875   -2.0129    0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NCCC2=C1C=C(N2)C1=CC(=NC=C1)C1=CC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)

> <INCHI_KEY>
OWFLADWRSCINST-UHFFFAOYSA-N

> <FORMULA>
C21H16N4O

> <MOLECULAR_WEIGHT>
340.3779

> <EXACT_MASS>
340.132411154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015119801582921426

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69126150367871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(quinolin-3-yl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.3989188543333326

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.773397793857608

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699154018149196

> <JCHEM_PKA_STRONGEST_BASIC>
4.271235596639865

> <JCHEM_POLAR_SURFACE_AREA>
70.67

> <JCHEM_REFRACTIVITY>
99.63169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

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-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE (DB08358)

Structure for 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE (DB08358)