2-Methyl-3-amino-4-methoxymethyl-5-aminomethylpyridine | C9H15N3O | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VFV6
FormulaC9H15N3O
IUPAC InChI Key
QIFXOADROKPVFI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H16N3O/c1-6-9(11)8(5-13-2)7(3-10)4-12-6/h4,7H,3,5,10-11H2,1-2H3
IUPAC Name
5-(aminomethyl)-4-(methoxymethyl)-2-methylpyridin-3-amine
Common Name2-Methyl-3-amino-4-methoxymethyl-5-aminomethylpyridine
Canonical SMILES (Daylight)
COCC1=C(N)C(=[N]=[CH]=C1CN)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID134061
ChemSpider ID125284
ChEMBL ID 1620949
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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) 2000 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 Time4:27:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use