3D structure for 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN (DB04696)

5288329
  -OEChem-10051720403D

44 48  0     0  0  0  0  0  0999 V2000
    4.9341    1.9400   -1.6817 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5657   -4.0137    1.2502 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1008    0.8563   -1.1810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -0.0744    1.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -1.0419    3.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    4.1069    0.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387   -4.9943   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718    0.1300    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    0.6375   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    0.3862   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.2039    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -1.2608   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -0.2279    1.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    0.7508   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    1.2791   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.5160    2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    1.3921   -2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692    1.1164   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -1.9062    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    2.2579    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.8653   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031    1.6604   -2.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -0.5140    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534    0.4632   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341   -0.1733    0.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    2.0868   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -3.1614    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    3.2283    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247   -3.1206   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.1427    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -3.7688   -0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920    1.4683   -2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153    1.6975   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    0.3153   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -1.4348    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    2.3548    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -1.4132   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693    2.1512   -3.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985   -0.9879    2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -0.4013    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    4.0500    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -3.5820   -2.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    3.9021   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6599   -5.2456   -2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 30  1  0  0  0  0
  6 43  1  0  0  0  0
  7 31  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 19  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  2  0  0  0  0
 15 22  1  0  0  0  0
 15 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 26  1  0  0  0  0
 18 34  1  0  0  0  0
 19 27  1  0  0  0  0
 19 35  1  0  0  0  0
 20 28  2  0  0  0  0
 20 36  1  0  0  0  0
 21 29  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 40  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 30  1  0  0  0  0
 28 41  1  0  0  0  0
 29 31  1  0  0  0  0
 29 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04696

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(Br)C=C(C=C1)C1(OC(=O)C2=C3C(C=CC=C13)=C(Cl)C=C2)C1=CC(Br)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H13Br2ClO4/c25-17-10-12(4-8-20(17)28)24(13-5-9-21(29)18(26)11-13)16-3-1-2-14-19(27)7-6-15(22(14)16)23(30)31-24/h1-11,28-29H

> <INCHI_KEY>
GFGZCXHXQCQRFP-UHFFFAOYSA-N

> <FORMULA>
C24H13Br2ClO4

> <MOLECULAR_WEIGHT>
560.619

> <EXACT_MASS>
557.886911905

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2210687333517113

> <JCHEM_AVERAGE_POLARIZABILITY>
47.3634402618298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-bis(3-bromo-4-hydroxyphenyl)-10-chloro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
7.484328140000001

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.377325939789952

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775265925301185

> <JCHEM_PKA_STRONGEST_BASIC>
-6.679680907249676

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
127.53790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-04 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-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN (DB04696)

Structure for 4-CHLORO-3',3''-DIBROMOPHENOL-1,8-NAPHTHALEIN (DB04696)