C19H19ClN2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H3M4
FormulaC19H19ClN2O2S
IUPAC InChI Key
VFSSVXURXKYQDA-OMEIHDDLSA-N
IUPAC InChI
InChI=1S/C19H19ClN2O2S/c1-13-11-22(12-18(23)14-3-9-17(24-2)10-4-14)19(25-13)21-16-7-5-15(20)6-8-16/h3-10,13H,11-12H2,1-2H3/b21-19-/t13-/m0/s1
IUPAC Name
2-[(5S)-2-(4-chlorophenyl)imino-5-methyl-1,3-thiazolidin-3-yl]-1-(4-methoxyphenyl)ethanone
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(=O)CN1C[C@@H](S/C/1=N\c1ccc(cc1)Cl)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1826025
ChEMBL ID 3303306
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:42:05 (hh:mm:ss)

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