C20H14F2NO4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6661
FormulaC20H14F2NO4S
IUPAC InChI Key
NTJCKRIYCMBBDM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15F2NO4S/c1-2-27-12-8-6-11(7-9-12)16-10-15(18(28-16)20(25)26)23-19(24)17-13(21)4-3-5-14(17)22/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
IUPAC Name
3-[(2,6-difluorobenzoyl)amino]-5-(4-ethoxyphenyl)thiophene-2-carboxylic acid
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)c1cc(c(s1)C(=O)O)NC(=O)c1c(F)cccc1F
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1727322
ChEMBL ID 1496186
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 day, 0:16:05 (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