C54H104N6O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8LSN
FormulaC54H104N6O7
IUPAC InChI Key
ZOINDFTVKYQKDP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C54H104N6O7/c55-43-31-19-7-1-13-25-37-49(61)56-44-32-20-8-2-14-26-38-50(62)57-45-33-21-9-3-15-27-39-51(63)58-46-34-22-10-4-16-28-40-52(64)59-47-35-23-11-5-17-29-41-53(65)60-48-36-24-12-6-18-30-42-54(66)67/h1-48,55H2,(H,56,61)(H,57,62)(H,58,63)(H,59,64)(H,60,65)(H,66,67)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)NCCCCCCCCC(=O)O
Number of atoms171
Net Charge0
Forcefieldmultiple
Molecule ID364921
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:09 (hh:mm:ss)

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