C17H14BrFN4O3S2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IRUB
FormulaC17H14BrFN4O3S2
IUPAC InChI Key
XNUDACZYGRMIAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14BrFN4O3S2/c1-23(10-11-6-8-12(19)9-7-11)28(25,26)17-22-21-16(27-17)20-15(24)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,20,21,24)
IUPAC Name
2-bromo-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CN(S(=O)(=O)c1nnc(s1)NC(=O)c1ccccc1Br)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572434
ChEMBL ID 1306241
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 Time2:32:19 (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