4-Methyl-3-{[(2S)-1-methyl-2-pyrrolidinyl]methoxypyridine | C12H18N2O | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QJ6D
FormulaC12H18N2O
IUPAC InChI Key
DHNADGFIGVWECW-NSHDSACASA-N
IUPAC InChI
InChI=1S/C12H19N2O/c1-10-5-6-13-8-12(10)15-9-11-4-3-7-14(11)2/h6,8,11H,3-5,7,9H2,1-2H3/t11-/m0/s1
IUPAC Name
4-methyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
Common Name4-Methyl-3-{[(2S)-1-methyl-2-pyrrolidinyl]methoxypyridine
Canonical SMILES (Daylight)
CN1CCC[C@H]1COC1=[CH]=[N]=CC=C1C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231387
ChemSpider ID8257269
ChEMBL ID 315212
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 Time20:36:21 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

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

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation