C14H12ClF3N4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0FA5
FormulaC14H12ClF3N4S
IUPAC InChI Key
QPKHKPVJEYOZAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H13ClF3N4S/c1-8-3-2-4-10(5-8)20-13(23)22-21-12-11(15)6-9(7-19-12)14(16,17)18/h2-7,9,21H,1H3,(H2,20,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S/C(=N/NC1=[N]=C[C@@H](C=C1Cl)C(F)(F)F)/Nc1cccc(c1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323704
ChEMBL ID 1416497
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 Time1 day, 14:24:14 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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