C16H15N2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XI7O
FormulaC16H15N2S
IUPAC InChI Key
JZBIEFGSKFGMCX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16N2S/c1-13-12-19-16(17-14-8-4-2-5-9-14)18(13)15-10-6-3-7-11-15/h2-12,16-17H,1H3
IUPAC Name
4-methyl-N,3-di(phenyl)-1,3-thiazol-3-ium-2-amine
Common Name
Canonical SMILES (Daylight)
Cc1csc([n+]1c1ccccc1)Nc1ccccc1
Number of atoms34
Net Charge1
Forcefieldmultiple
Molecule ID249350
ChEMBL ID 1625042
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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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:

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 Time1 day, 0:14:12 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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