3D structure for 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE (DB07512)

16750123
  -OEChem-10051721043D

33 35  0     0  0  0  0  0  0999 V2000
    6.5111   -0.1203   -2.2765 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.6481    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    1.8711   -0.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6319    3.0961   -0.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317   -2.7525   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311   -0.5683   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    0.6077    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -0.6174    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    0.6007    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.7842    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -0.4547   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    0.6073    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.8075    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.3637    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8655    0.7518   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    0.2504   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.2484    1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    2.0005   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063    0.0215   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    0.0195    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -1.5917   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -0.0939    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    1.5656    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.7492    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.1884    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    1.1909   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -2.7628    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426    0.8763   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    0.3375   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    0.3321    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158   -0.0712    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897   -1.3512   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -0.2727    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC(COC2=CC=C3C(OC(=O)C=C3C=O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2

> <INCHI_KEY>
ZOCADHRNWNJARU-UHFFFAOYSA-N

> <FORMULA>
C17H11ClO4

> <MOLECULAR_WEIGHT>
314.72

> <EXACT_MASS>
314.034586547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3224473592927895e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
31.281552848317098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.286677094999999

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.873391076699217

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
82.50300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 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 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE (DB07512)

Structure for 7-[(3-CHLOROBENZYL)OXY]-2-OXO-2H-CHROMENE-4-CARBALDEHYDE (DB07512)