C15H12ClN3OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CSTL
FormulaC15H12ClN3OS
IUPAC InChI Key
VLAHYKORJLEIDQ-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C15H12ClN3OS/c16-11-6-2-1-5-10(11)9-12-14(20)19-15(21-12)18-13-7-3-4-8-17-13/h1-8,12,18H,9H2/t12-/m0/s1
IUPAC Name
(5S)-5-[(2-chlorophenyl)methyl]-2-(pyridin-2-ylamino)-1,3-thiazol-4-one
Common Name
Canonical SMILES (Daylight)
Clc1ccccc1C[C@@H]1SC(=[N]=[C]1=O)N[C]1=CC=CC=[N]=1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247999
ChEMBL ID 1573000
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, 15:36:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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