C15H16N3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9MPG
FormulaC15H16N3OS
IUPAC InChI Key
UPLPYKFRPSBNAN-LFIBNONCSA-N
IUPAC InChI
InChI=1S/C15H16N3OS/c1-20-14-7-5-13(6-8-14)11-16-17-15(19)12-18-9-3-2-4-10-18/h2-11H,12H2,1H3,(H,17,19)/b16-11+
IUPAC Name
N-[(4-methylsulfanylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
Common Name
Canonical SMILES (Daylight)
CSc1ccc(cc1)/C=N/NC(=O)C[n+]1ccccc1
Number of atoms36
Net Charge1
Forcefieldmultiple
Molecule ID344685
ChEMBL ID 3306106
Visibility Public
Molecule Tags

Format

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 3:42:01 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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