4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide | C15H13ClN4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KBKD
FormulaC15H13ClN4O2
IUPAC InChI Key
RDWPZPFTVVPYDO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14ClN4O2/c1-8-12-13(22-10-5-3-9(16)4-6-10)11(14(17)21)7-18-15(12)20(2)19-8/h3-7,11H,1-2H3,(H2,17,21)
IUPAC Name
Common Name4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Canonical SMILES (Daylight)
NC(=O)[C@@H]1C=[N]=c2n(C)nc(C)c2=C1Oc1ccc(cc1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326451
ChemSpider ID2099328
ChEMBL ID 1497884
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

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) 1000 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 Time1 day, 19:58:19 (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