C72H140N6O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2XZR
FormulaC72H140N6O6
IUPAC InChI Key
OYXJVRBWTPQOHH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C72H140N6O6/c73-61-49-37-25-13-3-8-20-32-44-56-68(80)75-63-51-39-27-15-5-10-22-34-46-58-70(82)77-65-53-41-29-17-7-12-24-36-48-60-72(84)78-66-54-42-30-18-6-11-23-35-47-59-71(83)76-64-52-40-28-16-4-9-21-33-45-57-69(81)74-62-50-38-26-14-1-2-19-31-43-55-67-79/h67H,1-66,73H2,(H,74,81)(H,75,80)(H,76,83)(H,77,82)(H,78,84)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCN
Number of atoms224
Net Charge0
Forcefieldmultiple
Molecule ID328134
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 Time2:11:36 (hh:mm:ss)

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