C29H32N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GK71
FormulaC29H32N2O2
IUPAC InChI Key
GFNBULKRECLZLS-GDLZYMKVSA-N
IUPAC InChI
InChI=1S/C29H32N2O2/c1-5-9-21-12-14-22(15-13-21)27(33)30-24-16-17-26-25(18-24)29(4,23-10-7-6-8-11-23)19-28(2,3)31(26)20-32/h6-8,10-18,20H,5,9,19H2,1-4H3,(H,30,33)/t29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1ccc(cc1)C(=O)Nc1ccc2c(c1)[C@](C)(CC(N2C=O)(C)C)c1ccccc1
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID354295
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:09:41 (hh:mm:ss)

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