N,N-Dimethyl-2-(1H-perimidin-1-yl)ethanamine | C15H17N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XL6V
FormulaC15H17N3
IUPAC InChI Key
LZMXFFMCRQHXJI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17N3/c1-17(2)9-10-18-11-16-13-7-3-5-12-6-4-8-14(18)15(12)13/h3-8,11H,9-10H2,1-2H3
IUPAC Name
Common NameN,N-Dimethyl-2-(1H-perimidin-1-yl)ethanamine
Canonical SMILES (Daylight)
CN(CCN1C=[N]=[C]2=c3c1cccc3=CC=C2)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306532
ChemSpider ID23156803
ChEMBL ID 65302
Visibility Public
Molecule Tags

Force Field Parameters

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 7:58:46 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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