(4-{3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl-1H-1,2,3-triazol-5-yl)methanol | C24H25N7O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BCJD
FormulaC24H25N7O
IUPAC InChI Key
FNWHPLLNMLOZTL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
IUPAC Name
Common Name(4-{3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl-1H-1,2,3-triazol-5-yl)methanol
Canonical SMILES (Daylight)
OCc1c(n[nH]n1)c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(CN1CCCCC1)cc2
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID313708
ChemSpider ID22376375
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 Time1:57:26 (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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation