C22H20O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9AT4
FormulaC22H20O4
IUPAC InChI Key
TXBRTKRTDGXBBL-HDICACEKSA-N
IUPAC InChI
InChI=1S/C22H20O4/c1-25-21(23)19-17(15-9-5-3-6-10-15)13-14-18(20(19)22(24)26-2)16-11-7-4-8-12-16/h3-14,17-18H,1-2H3/t17-,18+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)C1=C(C(=O)OC)[C@@H](C=C[C@@H]1c1ccccc1)c1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID26930
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time5 days, 9:38:10 (hh:mm:ss)

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