C18H26O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RLIE
FormulaC18H26O3
IUPAC InChI Key
DCCOHKNJQHHEHV-SHTZXODSSA-N
IUPAC InChI
InChI=1S/C18H26O3/c1-3-5-14-6-8-15(9-7-14)18(19)21-17-12-10-16(11-13-17)20-4-2/h10-15H,3-9H2,1-2H3/t14-,15-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)OCC
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1670808
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 Time2:05:23 (hh:mm:ss)

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