2-Furyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C13H14N4O2 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T5UK
FormulaC13H14N4O2
IUPAC InChI Key
HOKSPEOYSVYOFF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H15N4O2/c18-12(11-3-1-10-19-11)16-6-8-17(9-7-16)13-14-4-2-5-15-13/h1,3-5,10H,2,6-9H2
IUPAC Name
Common Name2-Furyl[4-(2-pyrimidinyl)-1-piperazinyl]methanone
Canonical SMILES (Daylight)
c1coc(c1)C(=O)N1CCN(CC1)[C]1=[N]=CCC=[N]=1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID245931
ChemSpider ID3651364
ChEMBL ID 1489232
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, 1:28:21 (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