2-[4-(2-Furoyl)-1-piperazinyl]nicotinonitrile | C15H14N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GMF4
FormulaC15H14N4O2
IUPAC InChI Key
ZVINNXHHQJHZTE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N4O2/c16-11-12-3-1-5-17-14(12)18-6-8-19(9-7-18)15(20)13-4-2-10-21-13/h1-5,10,12H,6-9H2
IUPAC Name
Common Name2-[4-(2-Furoyl)-1-piperazinyl]nicotinonitrile
Canonical SMILES (Daylight)
N#C[C@@H]1C(=[N]=CC=C1)N1CCN(CC1)C(=O)c1ccco1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320299
ChemSpider ID2090535
ChEMBL ID 1305040
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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 Time11:19:42 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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