(2Z)-3-(2,4-Dichlorobenzyl)-1,3-thiazol-2(3H)-imine | C10H8Cl2N2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GP96
FormulaC10H8Cl2N2S
IUPAC InChI Key
DOLPHFLTKWHGOO-RAXLEYEMSA-N
IUPAC InChI
InChI=1S/C10H8Cl2N2S/c11-8-2-1-7(9(12)5-8)6-14-3-4-15-10(14)13/h1-5,13H,6H2/b13-10-
IUPAC Name
Common Name(2Z)-3-(2,4-Dichlorobenzyl)-1,3-thiazol-2(3H)-imine
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)Cn1ccsc1=N
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID62474
ChemSpider ID1801442
ChEMBL ID 1617256
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 Time6 days, 11:47:40 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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