C16H20ClN3O2S | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F9HR
FormulaC16H20ClN3O2S
IUPAC InChI Key
UZUKXJCIKSLPSQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20ClN3O2S/c1-11(2)15-18-19-16(20(15)8-9-22-3)23-10-14(21)12-4-6-13(17)7-5-12/h4-7,11H,8-10H2,1-3H3
IUPAC Name
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Common Name
Canonical SMILES (Daylight)
COCCn1c(SCC(=O)c2ccc(cc2)Cl)nnc1C(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727244
ChEMBL ID 1494824
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 Time5:02:04 (hh:mm:ss)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation