C17H15F2N5O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IX7B
FormulaC17H15F2N5O
IUPAC InChI Key
PBPNRBLKSDOCOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
IUPAC Name
N-[5-(2,3-difluorophenyl)-1H-pyrazolo[5,4-c]pyridazin-3-yl]cyclopentanecarboxamide
Common Name
Canonical SMILES (Daylight)
C1CCC(C1)C(=O)Nc1c2cc(nnc2[nH]n1)c1cccc(F)c1F
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164115
ChEMBL ID 287092
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 Time4:48:01 (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