C19H26NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KK2Q
FormulaC19H26NO
IUPAC InChI Key
FDAYJGVMMWBWTM-QZTJIDSGSA-N
IUPAC InChI
InChI=1S/C19H26NO/c21-18-8-4-3-7-17(18)20-13-11-19(12-14-20)10-9-15-5-1-2-6-16(15)19/h1-2,5-6,9-10,17-18,20-21H,3-4,7-8,11-14H2/t17-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CCCC[C@H]1[N@@H]1CC[C@]2(CC1)C=Cc1c2cccc1
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID1907849
ChEMBL ID 87287
Visibility Public
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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 Time2:10:40 (hh:mm:ss)

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