C40H82 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TXOZ
FormulaC40H82
IUPAC InChI Key
OVMLMXXMUUUWLM-HXWFRRGFSA-N
IUPAC InChI
InChI=1S/C40H82/c1-10-18-19-27-35(21-12-3)29-37(23-14-5)31-39(25-16-7)33-40(26-17-8)32-38(24-15-6)30-36(22-13-4)28-34(9)20-11-2/h34-40H,10-33H2,1-9H3/t34-,35-,36+,37-,38+,39-,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](CCC)C)CCC)CCC)CCC)CCC)CCC)CCC
Number of atoms122
Net Charge0
Forcefieldmultiple
Molecule ID302628
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 (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 Time0:12:05 (hh:mm:ss)

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