C18H24NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)90JF
FormulaC18H24NO2
IUPAC InChI Key
BDBXMGPSBSDYLU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H24NO2/c1-2-11-19(14-16-6-4-3-5-7-16)12-10-15-8-9-17(20)18(21)13-15/h3-9,13,19-21H,2,10-12,14H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[NH](Cc1ccccc1)CCc1ccc(c(c1)O)O
Number of atoms45
Net Charge1
Forcefieldmultiple
Molecule ID1825993
ChEMBL ID 3302527
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 Time1:48:19 (hh:mm:ss)

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