(-)-pinocembrin | C15H12O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DBV7
FormulaC15H12O4
IUPAC InChI Key
URFCJEUYXNAHFI-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
IUPAC Name
(2S)-5,7-dihydroxy-2-phenylchroman-4-one
Common Name(-)-pinocembrin
Canonical SMILES (Daylight)
Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID181069
ChemSpider ID61384
ChEMBL ID 399910
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 Time19 days, 2:53:37 (hh:mm:ss)

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