C17H23NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RUPP
FormulaC17H23NO
IUPAC InChI Key
ALBZBWWWGPJPCB-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C17H23NO/c1-13-11-17(9-5-6-10-17)18(14(2)19)12-15-7-3-4-8-16(13)15/h3-4,7-8,13H,5-6,9-12H2,1-2H3/t13-/m0/s1
IUPAC Name
1-[(5S)-5-methylspiro[4,5-dihydro-1H-2-benzazepine-3,1'-cyclopentane]-2-yl]ethanone
Common Name
Canonical SMILES (Daylight)
C[C@H]1CC2(CCCC2)N(Cc2c1cccc2)C(=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575458
ChEMBL ID 1374704
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:12:45 (hh:mm:ss)

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