3-Methylbutan-1-ol | C5H12O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GCPZ
FormulaC5H12O
IUPAC InChI Key
PHTQWCKDNZKARW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
IUPAC Name
3-Methylbutan-1-ol
Common Name3-Methylbutan-1-ol
Canonical SMILES (Daylight)
OCCC(C)C
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID30386
ChemSpider ID29000
ChEMBL ID 372396
Visibility Public
Molecule Tags alcohol I alkane ATB3.0 validation Boulanger et al. Dodda et al. Gerber Mobley 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) 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 Time4:50:50 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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