5,7-Dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one | C16H14O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D3PD
FormulaC16H14O5
IUPAC InChI Key
XPZQBSCTDLGDBP-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-7,12,17-18H,8H2,1H3/t12-/m1/s1
IUPAC Name
Common Name5,7-Dihydroxy-3-(4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@H]1COc2c(C1=O)c(O)cc(c2)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338933
ChemSpider ID21215177
ChEMBL ID 2230142
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 Time1 day, 5:12:03 (hh:mm:ss)

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