C54H80N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MEQV
FormulaC54H80N2O4
IUPAC InChI Key
HKFGJKVSHQUATE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C54H80N2O4/c1-6-9-11-13-15-17-19-21-23-25-41-51(57)55(4,43-47-37-31-35-45-33-27-29-39-49(45)47)53(54(59)60-8-3)56(5,44-48-38-32-36-46-34-28-30-40-50(46)48)52(58)42-26-24-22-20-18-16-14-12-10-7-2/h27-40,53H,6-26,41-44H2,1-5H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC(=O)[N](C([N](C(=O)CCCCCCCCCCCC)(Cc1cccc2c1cccc2)C)C(=O)OCC)(Cc1cccc2c1cccc2)C
Number of atoms140
Net Charge2
Forcefieldmultiple
Molecule ID1156713
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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Topology History

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 Time0:20:20 (hh:mm:ss)

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