C20H18O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2DDM
FormulaC20H18O5
IUPAC InChI Key
QUZFMZZDSBJCHR-XVYDYJIPSA-N
IUPAC InChI
InChI=1S/C20H18O5/c1-25-18-4-2-3-14(11-18)5-8-16(21)13-17(22)9-6-15-7-10-19(23)20(24)12-15/h2-12,23-24H,13H2,1H3/b8-5+,9-6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cccc(c1)/C=C/C(=O)CC(=O)/C=C/c1ccc(c(c1)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755156
ChEMBL ID 3358360
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time2:10:07 (hh:mm:ss)

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