C17H26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EV95
FormulaC17H26
IUPAC InChI Key
OYOBZVHPZUVLSF-JCNLHEQBSA-N
IUPAC InChI
InChI=1S/C17H26/c1-3-5-15-8-12-17(13-9-15)16-10-6-14(4-2)7-11-16/h6-7,10-11,15,17H,3-5,8-9,12-13H2,1-2H3/t15-,17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1670865
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:36:06 (hh:mm:ss)

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