C22H19ClN2O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OOOX
FormulaC22H19ClN2O2S
IUPAC InChI Key
QEVXPGAJPJCDLY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H19ClN2O2S/c1-13-2-3-15(21(26)24-17-8-9-17)12-18(13)25-22(27)20-11-10-19(28-20)14-4-6-16(23)7-5-14/h2-7,10-12,17H,8-9H2,1H3,(H,24,26)(H,25,27)
IUPAC Name
5-(4-chlorophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]thiophene-2-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)c1ccc(s1)C(=O)Nc1cc(ccc1C)C(=O)NC1CC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022711
ChEMBL ID 2401981
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 Time3:40:25 (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