C18H18ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4TH7
FormulaC18H18ClN3O3
IUPAC InChI Key
BZTRZYLEGHNKHG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H18ClN3O3/c1-12-14(19)8-5-9-15(12)20-16(23)10-11-17(24)21-22-18(25)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,20,23)(H,21,24)(H,22,25)
IUPAC Name
4-(2-(benzoyl)hydrazinyl)-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
Common Name
Canonical SMILES (Daylight)
O=C(NNC(=O)c1ccccc1)CCC(=O)Nc1cccc(c1C)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713642
ChEMBL ID 581898
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 Time1:56:26 (hh:mm:ss)

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