(3S)-3-(3,5,6-Trimethyl-2-pyrazinyl)-1-azabicyclo[2.2.1]heptane | C13H19N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HKWS
FormulaC13H19N3
IUPAC InChI Key
XMIUIQVXHRVICM-VXGBXAGGSA-N
IUPAC InChI
InChI=1S/C13H19N3/c1-8-9(2)15-13(10(3)14-8)12-7-16-5-4-11(12)6-16/h11-12H,4-7H2,1-3H3/t11-,12-/m1/s1
IUPAC Name
Common Name(3S)-3-(3,5,6-Trimethyl-2-pyrazinyl)-1-azabicyclo[2.2.1]heptane
Canonical SMILES (Daylight)
CC1=[N]=[C](=[C](=[N]=C1C)C)[C@@H]1CN2C[C@H]1CC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338108
ChemSpider ID28527616
ChEMBL ID 2109964
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.

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Data

Current Processing StateCompleted
Total Processing Time17:56:06 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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