3D structure for 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione (DB07507)

25134257
  -OEChem-10051721033D

40 43  0     0  0  0  0  0  0999 V2000
   -2.4587    1.9910   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -1.9858    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.9856    0.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    0.2247    0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.1247   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -1.3115    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.8653   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.8458    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3426   -1.0992    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601   -0.0056   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -2.4463    0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    0.0713    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    0.6623    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    2.2114    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -1.1407   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -2.3508    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647    1.2637   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    2.0280    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5845    2.8027    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -0.1412   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.2996   -1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141   -0.7564    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -1.0733   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.5290    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -1.6877   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -3.3772    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -0.9876   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220   -1.1075   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -3.2200    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1211    2.0642   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206    1.5594   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437    1.1624   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    2.5045    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    3.8654    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    0.1731   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -0.6433    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031    3.9026    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -1.1969   -2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403   -2.0075    1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -2.2897   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07507

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC(=CC=C1O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3

> <INCHI_KEY>
ROMNEYAQUBNRLR-UHFFFAOYSA-N

> <FORMULA>
C21H15NO3

> <MOLECULAR_WEIGHT>
329.3487

> <EXACT_MASS>
329.105193351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.06565858655912346

> <JCHEM_AVERAGE_POLARIZABILITY>
35.285915931077405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-hydroxy-[1,1'-biphenyl]-3-yl}-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.432138982333335

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.153214061706265

> <JCHEM_PKA_STRONGEST_BASIC>
-1.942328348935693

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
96.1474

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-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-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione (DB07507)

Structure for 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione (DB07507)