Piperazine | C4H10N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NPFZ
FormulaC4H10N2
IUPAC InChI Key
GLUUGHFHXGJENI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
IUPAC Name
Piperazine
Common NamePiperazine
Canonical SMILES (Daylight)
N1CCNCC1
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID912773
ChemSpider ID13835459
ChEMBL ID 1412
Visibility Public
Molecule Tags amine II ATB3.0 validation Gerber Marenich et al. Mobley et al. Shivakumar et al.

Format

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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Fragment-Based Charges

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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) 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:

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Data

Current Processing StateCompleted
Total Processing Time0:58:57 (hh:mm:ss)

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