C54H101N9O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PRP2
FormulaC54H101N9O18
IUPAC InChI Key
IOWMFNPKPCYJEG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C54H101N9O18/c55-37-19-1-11-29-47(66)74-57-39-21-3-13-31-49(68)76-59-41-23-5-15-33-51(70)78-61-43-25-7-17-35-53(72)80-63-45-27-9-18-36-54(73)81-62-44-26-8-16-34-52(71)79-60-42-24-6-14-32-50(69)77-58-40-22-4-12-30-48(67)75-56-38-20-2-10-28-46(64)65/h56-63H,1-45,55H2,(H,64,65)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)ONCCCCCC(=O)O
Number of atoms182
Net Charge0
Forcefieldmultiple
Molecule ID364715
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 Time1:04:11 (hh:mm:ss)

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