C18H19N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BZBM
FormulaC18H19N3O2S
IUPAC InChI Key
LQGGNISMXRKUFM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19N3O2S/c1-2-23-15-6-5-13-9-14(11-19)18(20-16(13)10-15)24-12-17(22)21-7-3-4-8-21/h5-6,9-10H,2-4,7-8,12H2,1H3
IUPAC Name
7-ethoxy-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
Common Name
Canonical SMILES (Daylight)
CCOC1=CC=C2[C](=C1)=[N]=C(C(=C2)C#N)SCC(=O)N1CCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727296
ChEMBL ID 1495509
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 day, 1:49:25 (hh:mm:ss)

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