3D structure for 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE (DB08705)

1235170
  -OEChem-10051721263D

34 36  0     0  0  0  0  0  0999 V2000
   -5.3852   -1.3165   -2.5035 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.1924    2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611    3.6264   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    1.8254   -0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    2.5010   -0.3844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508    0.4712    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651    0.1484   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.3589    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.0212    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -0.7949   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816    1.4772   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    2.4123   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -0.1423    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350   -0.3726   -1.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -1.3458   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0904   -1.1217    1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714   -0.6106    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4460   -0.8409   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -0.9599    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -2.2344   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -2.0101    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -2.5665    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    2.0421   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1311   -1.4316    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.4289   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -0.2798   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.0964   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -0.6961    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -0.7057    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0852   -1.3234    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4323   -2.6677   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.2687    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -3.2583    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.5432    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  3  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08705

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C=C(Br)C=C1)C1=CC(C2=CC=CC=C2)=C(C#N)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)

> <INCHI_KEY>
SVSYJTYGPLVUOZ-UHFFFAOYSA-N

> <FORMULA>
C18H11BrN2O2

> <MOLECULAR_WEIGHT>
367.196

> <EXACT_MASS>
366.000390253

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6472657076043751

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75119852331173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.1077109436666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.150450542854975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.870195217367507

> <JCHEM_PKA_STRONGEST_BASIC>
-5.391120723611485

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
92.76270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE (DB08705)

Structure for 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE (DB08705)