C16H16F2N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8R2H
FormulaC16H16F2N2O3S
IUPAC InChI Key
QPXMATDIUQDPJT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16F2N2O3S/c17-14-9-11(10-15(18)16(14)21)19-24(22,23)13-5-3-12(4-6-13)20-7-1-2-8-20/h3-6,9-10,19,21H,1-2,7-8H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc(cc(c1O)F)NS(=O)(=O)c1ccc(cc1)N1CCCC1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182222
ChEMBL ID 1277202
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:

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Data

Current Processing StateCompleted
Total Processing Time6:05:06 (hh:mm:ss)

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