n-butylamine | C4H11N | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0F
FormulaC4H11N
IUPAC InChI Key
HQABUPZFAYXKJW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
IUPAC Name
butan-1-amine
Common Namen-butylamine
Canonical SMILES (Daylight)
CCCCN
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID15
ChemSpider ID7716
ChEMBL ID 13968
Visibility Public
Molecule Tags alkane amine I ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar 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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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) 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 Time10 days, 14:30:37 (hh:mm:ss)

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

Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
460286 C4H10N butan-1-amine 15 -1 ATB
30423 C4H11N butan-1-amine 16 0 ATB ΔGHyd
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Experimental Solvation Free Energies (1-18 of 18)

Calculated Solvation Free Energy

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