Scoparol | C16H12O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JEGY
FormulaC16H12O6
IUPAC InChI Key
SCZVLDHREVKTSH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Common NameScoparol
Canonical SMILES (Daylight)
Oc1cc(O)c2c(c1)oc(c1ccc(c(c1)OC)O)cc2=O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID2051310
ChemSpider ID4444263
ChEMBL ID 214321
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 Time3 days, 17:13:10 (hh:mm:ss)

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