3D structure for 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE (DB08701)

4177750
  -OEChem-10051721253D

41 44  0     0  0  0  0  0  0999 V2000
    6.6672    1.5577    1.0841 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -2.4128    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    2.1457   -0.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2692    0.1289    1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.1559   -0.0851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873   -0.2009   -0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.3784   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.6471   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -0.9474   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0831    1.4464   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.4169   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009   -1.2500    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.1889   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -1.9995    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.9736   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -1.7321    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    2.7668   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    3.0265   -0.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -0.4300   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -1.2654   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    0.5281    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -1.6484   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359   -0.7202   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.2630    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448   -1.9136   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366   -0.9579   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -3.0347    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    2.2461   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037   -2.5870    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369    3.6075   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    4.0507   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412    0.7450   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -1.8171    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -1.9586   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    1.4530    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -2.3935   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7609   -1.5397   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1945   -0.1400   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -2.8562   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.1787   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1828    0.4534    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 41  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCNC1=CC=C2C(=O)N(C(=O)C3=CC=CC1=C23)C1=CC(Br)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

> <INCHI_KEY>
JZCUVYNOSDWORZ-UHFFFAOYSA-N

> <FORMULA>
C20H15BrN2O3

> <MOLECULAR_WEIGHT>
411.249

> <EXACT_MASS>
410.026605003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7515259428489478e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51688916002014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.11596305

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.900820676205445

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.588384030066585

> <JCHEM_PKA_STRONGEST_BASIC>
2.2434988079824723

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
104.54819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 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 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE (DB08701)

Structure for 2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE (DB08701)