C20H22O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J61P
FormulaC20H22O4
IUPAC InChI Key
IOUMYYINEDYFTK-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C20H22O4/c1-13(2)16-8-6-5-7-14(16)9-10-17(21)20-18(22)11-15(23-3)12-19(20)24-4/h5-13,22H,1-4H3/b10-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1C(C)C
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960664
ChEMBL ID 3393850
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 Time2:16:48 (hh:mm:ss)

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