C19H23NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PF0U
FormulaC19H23NO
IUPAC InChI Key
YGJRBOZFNLVISM-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C19H23NO/c1-2-15-8-10-18(11-9-15)20-12-4-6-17(14-20)16-5-3-7-19(21)13-16/h3,5,7-11,13,17,21H,2,4,6,12,14H2,1H3/t17-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1ccc(cc1)N1CCC[C@@H](C1)c1cccc(c1)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769301
ChEMBL ID 48218
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:52:46 (hh:mm:ss)

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