C23H15ClN2OS2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q9IX
FormulaC23H15ClN2OS2
IUPAC InChI Key
ATNXDLAQRTVBLY-BZZOAKBMSA-N
IUPAC InChI
InChI=1S/C23H15ClN2OS2/c24-17-10-8-16(9-11-17)21-12-18(13-28-21)25-23-26(22(27)14-29-23)20-7-3-5-15-4-1-2-6-19(15)20/h1-13H,14H2/b25-23-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)c1scc(c1)/N=C/1\SCC(=O)N1c1cccc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827803
ChEMBL ID 3416099
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 Time4:02:06 (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