Methanaminium | CH6N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LNSY
FormulaCH6N
IUPAC InChI Key
LRGWETHRDQOAES-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/CH6N/c1-2/h1-2H3
IUPAC Name
methylazanium
Common NameMethanaminium
Canonical SMILES (Daylight)
C[NH3+]
Number of atoms8
Net Charge1
Forcefieldmultiple
Molecule ID341250
ChemSpider ID559103
PDB hetId NME
Visibility Public
Molecule Tags Marenich et al.

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1:06:20 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
10174 CH6N methylazanium 8 1 ATB
341251 CH6N methylazanium 8 1 ATB
30044 CH6N - 8 0 Error Error
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ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (1-4 of 4)

Calculated Solvation Free Energy

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