1-(2-Hydroxy-4,6-dimethoxyphenyl)-1,3-butanedione | C12H14O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)48K4
FormulaC12H14O5
IUPAC InChI Key
HSRZGMDZNNYWBS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14O5/c1-7(13)4-9(14)12-10(15)5-8(16-2)6-11(12)17-3/h5-6,15H,4H2,1-3H3
IUPAC Name
1-(2-hydroxy-4,6-dimethoxyphenyl)butane-1,3-dione
Common Name1-(2-Hydroxy-4,6-dimethoxyphenyl)-1,3-butanedione
Canonical SMILES (Daylight)
COc1cc(O)c(c(c1)OC)C(=O)CC(=O)C
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID191628
ChemSpider ID324058
ChEMBL ID 1995021
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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