2,6-DI-T-BUTYLPYRIDINE | C13H21N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G228
FormulaC13H21N
IUPAC InChI Key
MNOVVZJXHZNFPQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H22N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-8H,9H2,1-6H3
IUPAC Name
Common Name2,6-DI-T-BUTYLPYRIDINE
Canonical SMILES (Daylight)
CC(C1=[N]=C(C=CC1)C(C)(C)C)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID1003
ChemSpider ID61785
Visibility Public
Molecule Tags alkane ATB3.0 validation Gerber pyridine

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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Fragment-Based Charges

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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) 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 Time14:50:23 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result 5.4 +/- 0.7 kJ.mol-1
Experimental Solvent water
Experimental Value -1.7 +/- NA kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

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Calculated Solvation Free Energy

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