C21H20O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BIMD
FormulaC21H20O6
IUPAC InChI Key
ZYZMRZIODPGYSO-PKNBQFBNSA-N
IUPAC InChI
InChI=1S/C21H20O6/c1-15(22)26-19-10-8-18(14-20(19)27-16(2)23)9-11-21(24)25-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3/b11-9+
IUPAC Name
2-phenylethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
Common Name
Canonical SMILES (Daylight)
CC(=O)Oc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1OC(=O)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022648
ChEMBL ID 2397185
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 Time1:44:28 (hh:mm:ss)

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