5,7-Dihydroxy-2-methyl-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one | C15H16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9T1L
FormulaC15H16O4
IUPAC InChI Key
DTNGBIGBPPPNNB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16O4/c1-8(2)4-5-10-11(16)7-13-14(15(10)18)12(17)6-9(3)19-13/h4,6-7,16,18H,5H2,1-3H3
IUPAC Name
5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one
Common Name5,7-Dihydroxy-2-methyl-6-(3-methyl-2-buten-1-yl)-4H-chromen-4-one
Canonical SMILES (Daylight)
CC(=CCc1c(O)c2c(=O)cc(C)oc2cc1O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323664
ChemSpider ID61752
ChEMBL ID 1415085
Visibility Public
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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 (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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:34:01 (hh:mm:ss)

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