C31H34N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0E48
FormulaC31H34N2O2
IUPAC InChI Key
DEYWJEHITJRJJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H35N2O2/c1-6-17-33-26-10-8-7-9-25(26)32-28(20-11-13-21(14-12-20)29(34)35)22-18-23-24(19-27(22)33)31(4,5)16-15-30(23,2)3/h7-8,10-14,18-19H,6,9,15-17H2,1-5H3,(H,34,35)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCN1c2cc3c(cc2C(=[N]=C2C1=CC=CC2)c1ccc(cc1)C(=O)O)C(C)(C)CCC3(C)C
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID886560
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 Time0:04:07 (hh:mm:ss)

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