{4-[3-(2-Furyl)-1H-pyrazol-5-yl]-1-piperidinylacetonitrile | C14H16N4O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XCUK
FormulaC14H16N4O
IUPAC InChI Key
APEZOYURPVWEKD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N4O/c15-5-8-18-6-3-11(4-7-18)12-10-13(17-16-12)14-2-1-9-19-14/h1-2,9-11H,3-4,6-8H2,(H,16,17)
IUPAC Name
Common Name{4-[3-(2-Furyl)-1H-pyrazol-5-yl]-1-piperidinylacetonitrile
Canonical SMILES (Daylight)
N#CCN1CCC(CC1)c1cc([nH]n1)c1ccco1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323308
ChemSpider ID2045182
ChEMBL ID 1406368
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 day, 0:34:12 (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