C17H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T60G
FormulaC17H19N3O3S
IUPAC InChI Key
SPKZPSDAEQRGPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N3O3S/c1-13-15(6-4-7-16(13)20(22)23)19-17(21)9-12-24-11-8-14-5-2-3-10-18-14/h2-7,10H,8-9,11-12H2,1H3,(H,19,21)(H,22,23)
IUPAC Name
N-(2-methyl-3-nitrophenyl)-3-(2-pyridin-2-ylethylsulfanyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1C)[N+](=O)[O-])CCSCC[C]1=CC=CC=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734315
ChEMBL ID 1702865
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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Current Processing StateCompleted
Total Processing Time2:28:20 (hh:mm:ss)

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