C53H80N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SHAS
FormulaC53H80N2O3
IUPAC InChI Key
FIFVRTFIPPVYFV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C53H80N2O3/c1-5-7-9-11-13-15-17-19-21-23-39-53(57)55(4,45-49-35-29-33-47-31-25-27-37-51(47)49)41-43-58-42-40-54(3,44-48-34-28-32-46-30-24-26-36-50(46)48)52(56)38-22-20-18-16-14-12-10-8-6-2/h24-37H,5-23,38-45H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCC(=O)[N](Cc1cccc2c1cccc2)(CCOCC[N](C(=O)CCCCCCCCCCC)(Cc1cccc2c1cccc2)C)C
Number of atoms138
Net Charge2
Forcefieldmultiple
Molecule ID1156679
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 Time0:12:02 (hh:mm:ss)

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