C19H26NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DXVO
FormulaC19H26NO
IUPAC InChI Key
JGNXELGYQFPIFQ-DFEOGRTESA-N
IUPAC InChI
InChI=1S/C19H26NO/c1-4-13-6-8-14(9-7-13)16-12-15-10-11-17(20(15)3)19(16)18(21)5-2/h4,6-9,15-17,19-20H,1,5,10-12H2,2-3H3/t15-,16+,17+,19+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(=O)[C@@H]1[C@@H]2CC[C@@H]([NH]2C)C[C@H]1c1ccc(cc1)C=C
Number of atoms47
Net Charge1
Forcefieldmultiple
Molecule ID1907811
ChEMBL ID 314361
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 Time1:52:47 (hh:mm:ss)

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