3D structure for (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE (DB07296)

54682555
  -OEChem-10051720593D

38 41  0     0  0  0  0  0  0999 V2000
    7.8727   -0.6112    0.0949 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2121    0.3601   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    0.5522    2.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -0.0338   -2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -0.2198    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955    0.8855    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -0.0404   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    0.5508    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    0.2051   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    0.7900    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.4459    0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072    0.0054   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0927    2.1496    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686   -1.4994    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2125    1.2392   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060    0.1532   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856   -1.1457   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    2.3261   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -2.5863    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -2.4098    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    1.0123    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9624   -1.1921   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.8216    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432   -1.3827   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689   -0.3759    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    0.9340    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    3.0106    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -1.6856    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1896    1.4005   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6720   -1.0310   -0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577    3.3104   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -3.5708    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -3.2564   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    1.9542    0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -1.9884   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    1.6152    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619   -2.3211   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.3989    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(C(=O)O\C1=C/C1=CC=CC2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H13ClO3/c22-16-10-8-14(9-11-16)19-20(23)18(25-21(19)24)12-15-6-3-5-13-4-1-2-7-17(13)15/h1-12,23H/b18-12-

> <INCHI_KEY>
PLGHLEBIWUQEPR-PDGQHHTCSA-N

> <FORMULA>
C21H13ClO3

> <MOLECULAR_WEIGHT>
348.779

> <EXACT_MASS>
348.055321989

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7328444104423092

> <JCHEM_AVERAGE_POLARIZABILITY>
36.966134642083865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-(4-chlorophenyl)-4-hydroxy-5-[(naphthalen-1-yl)methylidene]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.950722707333333

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.561752485432022

> <JCHEM_PKA_STRONGEST_BASIC>
-6.489689462891741

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
99.378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-04 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 (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE (DB07296)

Structure for (5Z)-3-(4-CHLOROPHENYL)-4-HYDROXY-5-(1-NAPHTHYLMETHYLENE)FURAN-2(5H)-ONE (DB07296)