3-[(4-Methylphenyl)sulfanyl]-N-(3-pyridinyl)propanamide | C15H16N2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SOQO
FormulaC15H16N2OS
IUPAC InChI Key
VGYHMMCYZMCXTN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N2OS/c1-12-4-6-14(7-5-12)19-10-8-15(18)17-13-3-2-9-16-11-13/h2-7,9,11,13H,8,10H2,1H3,(H,17,18)
IUPAC Name
Common Name3-[(4-Methylphenyl)sulfanyl]-N-(3-pyridinyl)propanamide
Canonical SMILES (Daylight)
S(CCC(=O)N[C@H]1C=CC=[N]=C1)c1ccc(cc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320396
ChemSpider ID827110
ChEMBL ID 1308134
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) 1000 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 Time9:54:56 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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