C14H12F3NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4IMW
FormulaC14H12F3NO3S
IUPAC InChI Key
SPWFNVIVTBWDHB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12F3NO3S/c1-9-5-6-11(8-13(9)19)18-22(20,21)12-4-2-3-10(7-12)14(15,16)17/h2-8,18-19H,1H3
IUPAC Name
N-(3-hydroxy-4-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
Common Name
Canonical SMILES (Daylight)
Oc1cc(ccc1C)NS(=O)(=O)c1cccc(c1)C(F)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298806
ChEMBL ID 3314612
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, 1:56:13 (hh:mm:ss)

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