C19H15FN5O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PG79
FormulaC19H15FN5O2
IUPAC InChI Key
XQGKKMWUSUDSDH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16FN5O2/c1-2-17(27)22-13-4-3-5-14(10-13)23-18-16(20)11-21-19(25-18)24-12-6-8-15(26)9-7-12/h2-11,23,26H,1H2,(H,21,24)(H,22,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=CC(=O)Nc1cccc(c1)NC1=[N]=[C](=NC=C1F)Nc1ccc(cc1)O
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755063
ChEMBL ID 3355048
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 Time6:23:58 (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