C34H38N8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7L4I
FormulaC34H38N8O2
IUPAC InChI Key
GMFZBYJPEJCOQT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C34H42N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-6,11-14,41-42H,7-10,15-20,35-36H2,1-2H3,(H,37,43)(H,38,44)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(C1=C2NC3=C(C)CC=CC3=[N]=C2C=CC1)NCC[NH2]CC[NH2]CCNC(=O)C1=C2NC3=C(C)CC=CC3=[N]=C2C=CC1
Number of atoms82
Net Charge4
Forcefieldmultiple
Molecule ID31649
PDB hetId XR2
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:17:29 (hh:mm:ss)

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