C19H16ClN3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WA23
FormulaC19H16ClN3O3S
IUPAC InChI Key
JQTVXYAQMPVFGY-YCRREMRBSA-N
IUPAC InChI
InChI=1S/C19H16ClN3O3S/c1-26-16-10-11(2-8-14(16)24)3-9-15(25)17-18(21)23-19(27-17)22-13-6-4-12(20)5-7-13/h2-10,22,24H,21H2,1H3/b9-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)C2=[C](=[N]=C(S2)Nc2ccc(cc2)Cl)N)ccc1O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748879
ChEMBL ID 2377440
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time2:38:01 (hh:mm:ss)

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