Kaempferol | C15H10O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3CAA
FormulaC15H10O6
IUPAC InChI Key
IYRMWMYZSQPJKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Common NameKaempferol
Canonical SMILES (Daylight)
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID2051393
ChemSpider ID4444395
ChEMBL ID 150
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time1 day, 12:57:31 (hh:mm:ss)

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