C16H13ClF3N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0Z7V
FormulaC16H13ClF3N3O2S
IUPAC InChI Key
MJYFZLDUXODMFR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13ClF3N3O2S/c17-14-6-1-10(9-13(14)16(18,19)20)15-22-7-8-23(15)11-2-4-12(5-3-11)26(21,24)25/h1-6,9H,7-8H2,(H2,21,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1C(F)(F)F)C1=NCCN1c1ccc(cc1)S(=O)(=O)N
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763291
Tautomer Group IDNone
ChEMBL ID 3322422
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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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 Time11:08:57 (hh:mm:ss)

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