Pentane | C5H12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N5UF
FormulaC5H12
IUPAC InChI Key
OFBQJSOFQDEBGM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
IUPAC Name
Pentane
Common NamePentane
Canonical SMILES (Daylight)
CCCCC
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID341307
ChemSpider ID7712
ChEMBL ID 16102
PDB hetId LNK
Visibility Public
Molecule Tags alkane 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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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 Time1:24:05 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Similar compounds (1-7 of 7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
285130 C5H12 Pentane 17 0 ATB
289364 C5H11 Pentane 16 -1 Error Error
289702 C5H11 Pentane 16 1 Error Error
289360 C5H11 Pentane 16 0 Error Error
289693 C5H11 Pentane 16 0 Error Error
287796 C5H11 Pentane 16 -1 Error Error
751 C5H12 Pentane 17 0 ATB ΔGHyd
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ATB Pipeline Setting

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

Experimental Solvation Free Energies (1-7 of 7)

Calculated Solvation Free Energy

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