C16H11F3N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L2I1
FormulaC16H11F3N2O2S
IUPAC InChI Key
FJSYPHZKGCTZOS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12F3N2O2S/c17-16(18,19)24(22,23)15-20-13(11-7-3-1-4-8-11)14(21-15)12-9-5-2-6-10-12/h1-10,13,20H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC(F)(F)S(=O)(=O)C1=[N]=C([C@H](N1)c1ccccc1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304014
ChEMBL ID 18818
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 Time2 days, 13:32:39 (hh:mm:ss)

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Calculated Solvation Free Energy

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