C14H12Cl2N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6YCC
FormulaC14H12Cl2N2O2S
IUPAC InChI Key
NPVZKPWFLVECEP-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C14H12Cl2N2O2S/c15-8-3-4-9(10(16)6-8)11-7-21-14(17-11)18-13(19)12-2-1-5-20-12/h3-4,6-7,12H,1-2,5H2,(H,18,19)/t12-/m0/s1
IUPAC Name
(2S)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCCO1)NC1=[N]=[C](=CS1)c1ccc(cc1Cl)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247971
ChEMBL ID 1571448
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, 17:55:06 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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