Acacetin | C16H12O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2C1E
FormulaC16H12O5
IUPAC InChI Key
DANYIYRPLHHOCZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
IUPAC Name
5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Common NameAcacetin
Canonical SMILES (Daylight)
COc1ccc(c2cc(=O)c3c(o2)cc(cc3O)O)cc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID701579
ChemSpider ID4444099
ChEMBL ID 243664
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 (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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time19:47:07 (hh:mm:ss)

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