C20H32O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MWGV
FormulaC20H32O
IUPAC InChI Key
ZZNBLOLFOQAYLI-IYARVYRRSA-N
IUPAC InChI
InChI=1S/C20H32O/c1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2/h13-18H,3-12H2,1-2H3/t17-,18-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H]1CC[C@H](CC1)CCc1ccc(cc1)OCC
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1670850
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:07 (hh:mm:ss)

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