Quercetin | C15H10O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5NED
FormulaC15H10O7
IUPAC InChI Key
REFJWTPEDVJJIY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Common NameQuercetin
Canonical SMILES (Daylight)
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID2051274
ChemSpider ID4444051
ChEMBL ID 50
PDB hetId QUE
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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 (ωB97X/6-31G*) DFT (ωB97X/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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time6 days, 11:41:55 (hh:mm:ss)

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