D-(+)-Catechin | C15H14O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C5B5
FormulaC15H14O6
IUPAC InChI Key
PFTAWBLQPZVEMU-DZGCQCFKSA-N
IUPAC InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Common NameD-(+)-Catechin
Canonical SMILES (Daylight)
Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID1063950
ChemSpider ID8711
ChEMBL ID 311498
PDB hetId KXN
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time7:24:30 (hh:mm:ss)

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