4-oxo-4-[4-(2-pyrimidinyl)piperazino]butanoicacid | C12H16N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7K08
FormulaC12H16N4O3
IUPAC InChI Key
SYUSKXWGYJOEKL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12-13-4-1-5-14-12/h4-5H,1-3,6-9H2,(H,18,19)
IUPAC Name
Common Name4-oxo-4-[4-(2-pyrimidinyl)piperazino]butanoicacid
Canonical SMILES (Daylight)
OC(=O)CCC(=O)N1CCN(CC1)[C]1=[N]=CCC=[N]=1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320550
ChemSpider ID2093605
ChEMBL ID 1312405
Visibility Public
Molecule Tags

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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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) 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 Time8:53:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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