3D structure for 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN (DB07908)

5288573
  -OEChem-10051721113D

28 29  0     0  0  0  0  0  0999 V2000
    0.0236    1.6213    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    0.6051   -1.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762    2.1028    0.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.7519   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -1.1323    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.2085    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.6920    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -0.5206    0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.6713    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.2512    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -2.6183    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -1.5694   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -0.6336   -0.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    1.1720   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -1.0857   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    0.2847   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.2531    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -1.4456    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.8794    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -3.1157    1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979   -3.0517   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -2.6476   -0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8803   -0.8749   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -1.4127   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    2.2440   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.7949   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.4898   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.0040   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CCO)C(=O)OC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3

> <INCHI_KEY>
VCGFYFKJZGIZMX-UHFFFAOYSA-N

> <FORMULA>
C12H12O4

> <MOLECULAR_WEIGHT>
220.2213

> <EXACT_MASS>
220.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.14399957145138154

> <JCHEM_AVERAGE_POLARIZABILITY>
22.468684988831004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.1826294363333334

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.908187272631947

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.774112782249373

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4015588884280907

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
58.69830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-01 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-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN (DB07908)

Structure for 7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHYL)COUMARIN (DB07908)