[4-(1H-Imidazol-1-yl)phenyl](1-piperazinyl)methanone | C14H16N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KFW6
FormulaC14H16N4O
IUPAC InChI Key
PYVIEYKBGLOQRH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16N4O/c19-14(17-8-5-15-6-9-17)12-1-3-13(4-2-12)18-10-7-16-11-18/h1-4,7,10-11,15H,5-6,8-9H2
IUPAC Name
(4-imidazol-1-ylphenyl)-piperazin-1-ylmethanone
Common Name[4-(1H-Imidazol-1-yl)phenyl](1-piperazinyl)methanone
Canonical SMILES (Daylight)
O=C(c1ccc(cc1)N1C=[N]=[CH]=C1)N1CCNCC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303776
ChemSpider ID14421477
ChEMBL ID 428884
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:04:12 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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