C16H18N4O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HUHA
FormulaC16H18N4O4S
IUPAC InChI Key
QTZYNGJXDMOVPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H18N4O4S/c1-10-15(12(3)24-17-10)25(22,23)18-14-11(2)19(4)20(16(14)21)13-8-6-5-7-9-13/h5-9,18H,1-4H3
IUPAC Name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
Common Name
Canonical SMILES (Daylight)
Cc1n(C)n(c(=O)c1NS(=O)(=O)c1c(C)noc1C)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719517
ChEMBL ID 1331848
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 Time6:46:06 (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