C16H13ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2UDR
FormulaC16H13ClN2OS
IUPAC InChI Key
BADDVOULHVFCSM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14ClN2OS/c1-20-15-5-3-2-4-13(15)18-16-19-14(10-21-16)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
IUPAC Name
4-(4-chlorophenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-amine
Common Name
Canonical SMILES (Daylight)
COc1ccccc1NC1=[N]=[C](=CS1)c1ccc(cc1)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298866
ChEMBL ID 3318372
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, 21:47:37 (hh:mm:ss)

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Calculated Solvation Free Energy

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