C17H28NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J1G4
FormulaC17H28NO2
IUPAC InChI Key
PAQYSHRWQQVPNK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H28NO2/c1-19-14-16-8-11-18(12-9-16)10-4-6-15-5-3-7-17(13-15)20-2/h3,5,7,13,16,18H,4,6,8-12,14H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC1CC[NH](CC1)CCCc1cccc(c1)OC
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2031140
ChEMBL ID 3457803
Visibility Public
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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 Time1:54:04 (hh:mm:ss)

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