C17H16ClNO6S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I6XE
FormulaC17H16ClNO6S
IUPAC InChI Key
SPTKVKMXVHFIIC-BQYQJAHWSA-N
IUPAC InChI
InChI=1S/C17H16ClNO6S/c1-24-14-9-11(7-8-16(20)21)10-15(17(14)25-2)26(22,23)19-13-6-4-3-5-12(13)18/h3-10,19H,1-2H3,(H,20,21)/b8-7+
IUPAC Name
3-[3-[(2-chlorophenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
Common Name
Canonical SMILES (Daylight)
COc1c(OC)cc(cc1S(=O)(=O)Nc1ccccc1Cl)/C=C/C(=O)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572387
ChEMBL ID 1305319
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:59:45 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use