1-(1-pyrrolidinyl)-2-(8-quinolinylthio)ethanone | C15H16N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D315
FormulaC15H16N2OS
IUPAC InChI Key
KLFHNIBLLCIFPT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N2OS/c18-14(17-9-1-2-10-17)11-19-13-7-3-5-12-6-4-8-16-15(12)13/h3-8,12H,1-2,9-11H2
IUPAC Name
Common Name1-(1-pyrrolidinyl)-2-(8-quinolinylthio)ethanone
Canonical SMILES (Daylight)
C1=[N]=C2[C@H](C=C1)C=CC=C2SCC(=O)N1CCCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323544
ChemSpider ID845466
ChEMBL ID 1412548
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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, 7:00:02 (hh:mm:ss)

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