C58H82N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6ADR
FormulaC58H82N2O2
IUPAC InChI Key
COEOKAAOLCCOLW-UWGNJQTFSA-N
IUPAC InChI
InChI=1S/C58H82N2O2/c1-5-7-9-11-13-15-17-19-21-26-44-57(61)59(3,46-52-40-32-38-49-34-28-30-42-54(49)52)48-56(51-36-24-23-25-37-51)60(4,47-53-41-33-39-50-35-29-31-43-55(50)53)58(62)45-27-22-20-18-16-14-12-10-8-6-2/h23-25,28-43,56H,5-22,26-27,44-48H2,1-4H3/t56-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC(=O)[N](C[C@H]([N](C(=O)CCCCCCCCCCCC)(Cc1cccc2c1cccc2)C)c1ccccc1)(Cc1cccc2c1cccc2)C
Number of atoms144
Net Charge2
Forcefieldmultiple
Molecule ID1156712
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:09:59 (hh:mm:ss)

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