C17H14FN3O5 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F93W
FormulaC17H14FN3O5
IUPAC InChI Key
FOONWDZCVJTFAY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15FN3O5/c18-11-9-12-13(20-17(23)16(22)19-12)14(21(24)25)15(11)26-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9,22-23H,4,7-8H2,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=C(OCCCc2ccccc2)C(=[C]2=[N]=C(C(=[N]=[C]2=C1)O)O)[N+](=O)[O-]
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164165
ChEMBL ID 42307
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 Time2:48:22 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation