C20H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)05F2
FormulaC20H18N2O4
IUPAC InChI Key
CJOKZQXLSSIEPY-GOBGXLLKSA-N
IUPAC InChI
InChI=1S/C20H18N2O4/c1-13(2)14-8-10-15(11-9-14)22-19(24)17(18(23)21-20(22)25)7-3-5-16-6-4-12-26-16/h3-13H,1-2H3,(H,21,23,25)/b5-3+,17-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1ccc(cc1)N1C(=O)NC(=O)/C(=C\C=C\c2ccco2)/C1=O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801081
ChEMBL ID 1509980
Visibility Public
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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 Time7:16:06 (hh:mm:ss)

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