C21H16NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D85Y
FormulaC21H16NO4
IUPAC InChI Key
CMAMTXWAMDNQKU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17NO4/c1-26-17-10-7-15(8-11-17)20(23)22-19-13-16(9-12-18(19)21(24)25)14-5-3-2-4-6-14/h2-13H,1H3,(H,22,23)(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)Nc1cc(ccc1C(=O)O)c1ccccc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1734363
ChEMBL ID 1703815
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 Time2:58:26 (hh:mm:ss)

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