C22H46 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V9RH
FormulaC22H46
IUPAC InChI Key
KGKDYZQDYKDLAM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H46/c1-13-19(5,6)15-21(9,10)17-22(11,12)16-20(7,8)14-18(2,3)4/h13-17H2,1-12H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(CC(CC(CC(CC(C)(C)C)(C)C)(C)C)(C)C)(C)C
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID2051369
Visibility Public
Molecule Tags

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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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 (ωB97X/6-31G*) DFT (ωB97X/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.
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Data

Current Processing StateCompleted
Total Processing Time0:21:26 (hh:mm:ss)

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