C17H28NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JSV5
FormulaC17H28NO2
IUPAC InChI Key
QOHYYQKSKSELQE-SFDDJJRUSA-N
IUPAC InChI
InChI=1S/C17H28NO2/c1-3-4-5-6-14-7-9-15(10-8-14)11-12-17(20)16(13-19)18-2/h7-12,16-17,19-20H,3-6,13,18H2,1-2H3/b12-11+/t16-,17+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)/C=C/[C@@H]([C@H]([NH2]C)CO)O
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2022336
ChEMBL ID 2376441
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:09:04 (hh:mm:ss)

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