C17H19ClN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5D3O
FormulaC17H19ClN2O4
IUPAC InChI Key
AFSYFLRSPIQRJM-KBPBESRZSA-N
IUPAC InChI
InChI=1S/C17H19ClN2O4/c18-12-4-1-3-11(9-12)7-8-19-15(22)10-16(23)20(17(19)24)13-5-2-6-14(13)21/h1,3-4,9,13-14,21H,2,5-8,10H2/t13-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)CCN1C(=O)CC(=O)N(C1=O)[C@H]1CCC[C@@H]1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748923
ChEMBL ID 2380890
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:49:30 (hh:mm:ss)

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