C19H17FN4O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)90I2
FormulaC19H17FN4O
IUPAC InChI Key
ANTMEXKDNZTFMA-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C19H17FN4O/c1-2-25-16-9-5-14(6-10-16)18-11-17(13-3-7-15(20)8-4-13)23-19-21-12-22-24(18)19/h3-12,18,23H,2H2,1H3/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOc1ccc(cc1)[C@@H]1C=C(NC2=[N]=[CH]=NN12)c1ccc(cc1)F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575454
ChEMBL ID 1374550
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 Time2:21:26 (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