C17H19ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C56V
FormulaC17H19ClN2O4
IUPAC InChI Key
KGTWIWDFJMQFRA-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H19ClN2O4/c18-13-4-1-3-12(9-13)6-7-19-15(21)10-16(22)20(17(19)23)11-14-5-2-8-24-14/h1,3-4,9,14H,2,5-8,10-11H2/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)CCN1C(=O)CC(=O)N(C1=O)C[C@H]1CCCO1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748926
ChEMBL ID 2381021
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:04:42 (hh:mm:ss)

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