C21H16Cl2N2OS2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VOLV
FormulaC21H16Cl2N2OS2
IUPAC InChI Key
UWGWRVLVWZBCQF-HIXSDJFHSA-N
IUPAC InChI
InChI=1S/C21H16Cl2N2OS2/c1-12-21(2,3)25(20(27-12)24-15-10-6-5-9-14(15)22)19(26)18-17(23)13-8-4-7-11-16(13)28-18/h4-11H,1H2,2-3H3/b24-20+
IUPAC Name
(3-chloro-1-benzothiophen-2-yl)-[2-(2-chlorophenyl)imino-4,4-dimethyl-5-methylidene-1,3-thiazolidin-3-yl]methanone
Common Name
Canonical SMILES (Daylight)
Clc1ccccc1/N=C\1/SC(=C)C(N1C(=O)c1sc2c(c1Cl)cccc2)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823635
ChEMBL ID 3190375
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 Time3:20:00 (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