7-tert-Butyl-3-(2,5-difluorophenyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine | C19H19F2N7O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OB5R
FormulaC19H19F2N7O
IUPAC InChI Key
BQDUNOMMYOKHEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
IUPAC Name
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[3,4-f]pyridazine
Common Name7-tert-Butyl-3-(2,5-difluorophenyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine
Canonical SMILES (Daylight)
Fc1ccc(c(c1)c1nnc2n1nc(OCC1=[N]=[CH]=NN1C)c(c2)C(C)(C)C)F
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID29807
ChemSpider ID8084532
ChEMBL ID 373250
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 days, 20:30:21 (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