C40H38N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9OZF
FormulaC40H38N3O2
IUPAC InChI Key
WNAGZHPJJVRWNF-LHEWISCISA-N
IUPAC InChI
InChI=1S/C40H40N3O2/c1-43(2,3)26-14-23-38(44)45-28-29-24-25-33-32-19-10-11-20-34(32)39-40(35(33)27-29)42(31-17-8-5-9-18-31)37-22-13-12-21-36(37)41(39)30-15-6-4-7-16-30/h4-13,15-22,24-25,27,38,44H,14,23,26,28H2,1-3H3/t38-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H](OCc1ccc2c(c1)c1n(c3ccccc3)c3ccccc3n(c1c1c2cccc1)c1ccccc1)CCC[N](C)(C)C
Number of atoms83
Net Charge1
Forcefieldmultiple
Molecule ID867101
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:06:21 (hh:mm:ss)

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