cetane | C16H34 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PRUT
FormulaC16H34
IUPAC InChI Key
DCAYPVUWAIABOU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
IUPAC Name
HEXADECANE
Common Namecetane
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID371312
ChemSpider ID10540
ChEMBL ID 134994
PDB hetId R16
Visibility Public
Molecule Tags Marenich 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 Time3:30:00 (hh:mm:ss)

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

Similar compounds (1-3 of 3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
6329 C16H34 HEXADECANE 50 0 ATB
303219 C16H34 HEXADECANE 50 0 Error Error
299935 C16H34 HEXADECANE 50 0 Error Error
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Experimental Solvation Free Energies (1-1 of 1)

Calculated Solvation Free Energy

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