4-Methoxy-3-(4-methyl-1-piperazinyl)aniline | C12H19N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B8RB
FormulaC12H19N3O
IUPAC InChI Key
NGRRREPRVBZRID-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H19N3O/c1-14-5-7-15(8-6-14)11-9-10(13)3-4-12(11)16-2/h3-4,9H,5-8,13H2,1-2H3
IUPAC Name
4-methoxy-3-(4-methylpiperazin-1-yl)aniline
Common Name4-Methoxy-3-(4-methyl-1-piperazinyl)aniline
Canonical SMILES (Daylight)
COc1c(cc(cc1)N)N1CCN(CC1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303887
ChemSpider ID8506561
ChEMBL ID 274725
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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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 Time1 day, 1:51:48 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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