1-Iodohexane | C6H13I | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2RA4
FormulaC6H13I
IUPAC InChI Key
ANOOTOPTCJRUPK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H13I/c1-2-3-4-5-6-7/h2-6H2,1H3
IUPAC Name
1-Iodohexane
Common Name1-Iodohexane
Canonical SMILES (Daylight)
CCCCCCI
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID902345
ChemSpider ID12010
ChEMBL ID 3188734
Visibility Public
Molecule Tags alkane ATB3.0 validation Dodda et al. Mobley et al. monoiodo

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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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:

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Data

Current Processing StateCompleted
Total Processing Time1:13:19 (hh:mm:ss)

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