C16H22ClN4S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CURL
FormulaC16H22ClN4S2
IUPAC InChI Key
JGQCTKDORLRVOJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H24ClN4S2/c1-20(2)9-5-8-18-15(22)19-16-21(10-11-23-16)12-13-6-3-4-7-14(13)17/h3-4,6-7,10-11,16,20H,5,8-9,12H2,1-2H3,(H2,18,19,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(c(Cl)c1)CN1[C@@H](SC=C1)NC(=S)NCCC[NH](C)C
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1823614
ChEMBL ID 3190019
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 Time3:32:06 (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