(1-(((3-Amino-2-pyridinyl)amino)methyl)cyclopentyl)methanol | C12H19N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6X0I
FormulaC12H19N3O
IUPAC InChI Key
DPYRXTUTALVKAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H19N3O/c13-10-4-3-7-14-11(10)15-8-12(9-16)5-1-2-6-12/h3-4,7,15-16H,1-2,5-6,8-9,13H2
IUPAC Name
[1-[[(3-aminopyridin-2-yl)amino]methyl]cyclopentyl]methanol
Common Name(1-(((3-Amino-2-pyridinyl)amino)methyl)cyclopentyl)methanol
Canonical SMILES (Daylight)
OCC1(CCCC1)CNC1=[N]=[CH]=CC=C1N
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335406
ChemSpider ID341410
ChEMBL ID 1971780
Visibility Public
Molecule Tags

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.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time21:10:05 (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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