C16H18N4O4S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HZX4
FormulaC16H18N4O4S
IUPAC InChI Key
PFOVGPZLCDPHRD-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H18N4O4S/c1-11-8-9-17-16(18-11)20-25(22,23)13-6-4-12(5-7-13)19-15(21)14-3-2-10-24-14/h4-9,14,20H,2-3,10H2,1H3,(H,19,21)/t14-/m1/s1
IUPAC Name
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]oxolane-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C([C@H]1CCCO1)Nc1ccc(cc1)S(=O)(=O)N[C]1=[N]=CC=[C](=[N]=1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719564
ChEMBL ID 1332951
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 Time3:26:04 (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