Dodecane | C12H26 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LS3E
FormulaC12H26
IUPAC InChI Key
SNRUBQQJIBEYMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
IUPAC Name
Dodecane
Common NameDodecane
Canonical SMILES (Daylight)
CCCCCCCCCCCC
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID1651585
ChemSpider ID7890
ChEMBL ID 30959
PDB hetId D12
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) 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
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Data

Current Processing StateCompleted
Total Processing Time2:12:03 (hh:mm:ss)

Calculated Solvation Free Energy

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