C41H76N6O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J6LM
FormulaC41H76N6O13
IUPAC InChI Key
CIVQJMQRBMSGLA-OIDHKYIRSA-N
IUPAC InChI
InChI=1S/C41H76N6O13/c42-47-34(31-48)17-15-16-22-43-38(51)32-59-29-28-58-26-24-45-39(52)33-60-30-27-57-25-23-44-36(49)21-20-35(41(55)56)46-37(50)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-40(53)54/h31,34-35,47H,1-30,32-33,42H2,(H,43,51)(H,44,49)(H,45,52)(H,46,50)(H,53,54)(H,55,56)/t34-,35+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C=O
Number of atoms136
Net Charge0
Forcefieldmultiple
Molecule ID2051435
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:15:12 (hh:mm:ss)

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