C20H18O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E4HT
FormulaC20H18O5
IUPAC InChI Key
HFEZEFRZXHTYHH-OAMUUVBCSA-N
IUPAC InChI
InChI=1S/C20H18O5/c1-25-20-5-3-2-4-15(20)8-10-17(22)13-16(21)9-6-14-7-11-18(23)19(24)12-14/h2-12,23-24H,13H2,1H3/b9-6+,10-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(c(c1)O)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755155
ChEMBL ID 3358358
Visibility Public
Molecule Tags

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 Time2:04:26 (hh:mm:ss)

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