3D structure for 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile (DB07511)

25113145
  -OEChem-10051721043D

30 32  0     0  0  0  0  0  0999 V2000
    0.7974    2.1343    0.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -2.4986   -0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -0.1540   -0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    0.2195    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.4142    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.9608   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    0.9424    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -1.3370   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    1.0769    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736   -0.0753   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -1.7518   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    0.2980    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607   -1.1044   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6794    2.5567    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -1.1263    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116    1.0522   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -1.0494    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042    1.1289   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    0.0781    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    0.1562    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639   -2.8308   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.7637    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -1.6887   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    3.0425   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.9024    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    2.8924    0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5650   -2.0059    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574    1.8757   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.8738    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    2.0115   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 20  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  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 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  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
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3

> <INCHI_KEY>
MVYDBJXCIFMINH-UHFFFAOYSA-N

> <FORMULA>
C16H10N2O2

> <MOLECULAR_WEIGHT>
262.2628

> <EXACT_MASS>
262.074227574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.450098424516955e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.33726086567186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.9445751303333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.838698209404212

> <JCHEM_POLAR_SURFACE_AREA>
61.17

> <JCHEM_REFRACTIVITY>
74.7519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 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 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile (DB07511)

Structure for 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile (DB07511)