C18H16ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WOGD
FormulaC18H16ClN2O4
IUPAC InChI Key
SOZOSZGQNSNGLL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClN2O4/c1-11-14(19)6-3-7-15(11)21-18(25)12-4-2-5-13(10-12)20-16(22)8-9-17(23)24/h2-7,10H,8-9H2,1H3,(H,20,22)(H,21,25)(H,23,24)
IUPAC Name
4-[[3-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]amino]-4-oxobutanoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)CCC(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1C)Cl
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID364732
Visibility Public
Molecule Tags

Format

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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 Time19:19:03 (hh:mm:ss)

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