2-[(2,4-Dichlorobenzyl)sulfanyl]-1-(ethylsulfonyl)-4,5-dihydro-1H-imidazole | C12H14Cl2N2O2S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U00Y
FormulaC12H14Cl2N2O2S2
IUPAC InChI Key
ATRIIDNYXNTQEA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14Cl2N2O2S2/c1-2-20(17,18)16-6-5-15-12(16)19-8-9-3-4-10(13)7-11(9)14/h3-4,7H,2,5-6,8H2,1H3
IUPAC Name
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-ethylsulfonyl-4,5-dihydroimidazole
Common Name2-[(2,4-Dichlorobenzyl)sulfanyl]-1-(ethylsulfonyl)-4,5-dihydro-1H-imidazole
Canonical SMILES (Daylight)
CCS(=O)(=O)N1C(=NCC1)SCc1ccc(cc1Cl)Cl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274541
ChemSpider ID1608316
ChEMBL ID 492473
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 Time34 days, 22:59:59 (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