C18H24O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BHYE
FormulaC18H24O4
IUPAC InChI Key
YSMSQTHGKVXYPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H24O4/c1-2-3-4-5-6-10-17(19)22-13-14-8-7-9-16-15(14)11-12-21-18(16)20/h7-9H,2-6,10-13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC(=O)OCc1cccc2c1CCOC2=O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960730
ChEMBL ID 3397173
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:59:16 (hh:mm:ss)

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