2-[(3-Cyano-2-quinolinyl)sulfanyl]-N-cyclopropylacetamide | C15H13N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UAWA
FormulaC15H13N3OS
IUPAC InChI Key
AMPBYDMILSPYRE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3OS/c16-8-11-7-10-3-1-2-4-13(10)18-15(11)20-9-14(19)17-12-5-6-12/h1-4,7,12H,5-6,9H2,(H,17,19)
IUPAC Name
2-(3-cyanoquinolin-2-yl)sulfanyl-N-cyclopropylacetamide
Common Name2-[(3-Cyano-2-quinolinyl)sulfanyl]-N-cyclopropylacetamide
Canonical SMILES (Daylight)
N#CC1=CC2=CC=CC=[C]2=[N]=C1SCC(=O)NC1CC1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247929
ChemSpider ID1187056
ChEMBL ID 1569775
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 20:53:03 (hh:mm:ss)

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