N-(2-Bromo-4,6-difluorophenyl)-2-furamide | C11H6BrF2NO2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ONOU
FormulaC11H6BrF2NO2
IUPAC InChI Key
YLSBBZUBTRHVSK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H6BrF2NO2/c12-7-4-6(13)5-8(14)10(7)15-11(16)9-2-1-3-17-9/h1-5H,(H,15,16)
IUPAC Name
N-(2-bromo-4,6-difluorophenyl)furan-2-carboxamide
Common NameN-(2-Bromo-4,6-difluorophenyl)-2-furamide
Canonical SMILES (Daylight)
Fc1cc(F)c(c(c1)Br)NC(=O)c1ccco1
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID61949
ChemSpider ID1044694
ChEMBL ID 1429569
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 Time7 days, 9:12:15 (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