C16H12F2N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GKJE
FormulaC16H12F2N2O2S
IUPAC InChI Key
PRKTTWCXSUKDBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13F2N2O2S/c1-23(21,22)16-19-14(10-2-6-12(17)7-3-10)15(20-16)11-4-8-13(18)9-5-11/h2-9,14,19H,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CS(=O)(=O)C1=[N]=C(c2ccc(F)cc2)[C@@H](N1)c1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303992
ChEMBL ID 18656
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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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, 21:02:43 (hh:mm:ss)

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