C53H68N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0GGW
FormulaC53H68N2O6
IUPAC InChI Key
OMKBPNVXPGOYHQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C53H68N2O6/c1-3-5-7-9-11-13-15-17-21-25-37(26-22-18-16-14-12-10-8-6-4-2)55-52(58)44-33-29-40-38-27-31-42-48-43(51(57)54(50(42)56)35-23-19-20-24-36-61-60)32-28-39(46(38)48)41-30-34-45(53(55)59)49(44)47(40)41/h27-34,37,60H,3-26,35-36H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)CCCCCCOO)CCCCCCCCCCC
Number of atoms129
Net Charge0
Forcefieldmultiple
Molecule ID302641
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 Time0:08:07 (hh:mm:ss)

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