C17H13ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CS94
FormulaC17H13ClN2OS
IUPAC InChI Key
HZRVYFDMMJFDEG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13ClN2OS/c1-11(21)13-3-2-4-15(9-13)19-17-20-16(10-22-17)12-5-7-14(18)8-6-12/h2-10,19H,1H3
IUPAC Name
1-[3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)[C]1=CSC(=[N]=1)Nc1cccc(c1)C(=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID344820
ChEMBL ID 3318375
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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:12:03 (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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