C16H15ClN5OS3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HIMP
FormulaC16H15ClN5OS3
IUPAC InChI Key
BFDLFMMSFFSOCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16ClN5OS3/c1-22-13(9-24-8-11-2-4-12(17)5-3-11)20-21-16(22)26-10-14(23)19-15-18-6-7-25-15/h2-7H,8-10H2,1H3,(H,18,19,23)
IUPAC Name
2-[[5-[(4-chlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nccs1)CSc1nnc(n1C)CSCc1ccc(cc1)Cl
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1575423
ChEMBL ID 1373879
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 Time2:43:58 (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