C17H19FN2O3S | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TSJH
FormulaC17H19FN2O3S
IUPAC InChI Key
RVEMMVIDEDVJDQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19FN2O3S/c1-23-17-13-15(7-8-16(17)18)24(21,22)20-11-9-19(10-12-20)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
IUPAC Name
1-(4-fluoro-3-methoxyphenyl)sulfonyl-4-phenylpiperazine
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1F)S(=O)(=O)N1CCN(CC1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719530
ChEMBL ID 1332192
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 Time1:08:39 (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