C76H172N26O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)38T0
FormulaC76H172N26O8
IUPAC InChI Key
AUZXGSSEJRSNMF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C76H172N26O8/c1-3-85-38-50-99(62-58-95(46-25-81)52-40-88-30-21-77)66-68-101(56-42-90-32-23-79)64-60-97(48-27-83)54-44-92-35-34-87-29-13-5-9-17-73(103)107-70-14-6-10-18-74(104)108-71-15-7-11-19-75(105)109-72-16-8-12-20-76(106)110-94-37-36-93-45-55-98(49-28-84)61-65-102(57-43-91-33-24-80)69-67-100(51-39-86-4-2)63-59-96(47-26-82)53-41-89-31-22-78/h85-94H,3-72,77-84H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCNCCN(CCN(CCN(CCNCCN)CCN)CCNCC)CCN(CCN)CCNCCNCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)OCCCCCC(=O)ONCCNCCN(CCN(CCN(CCN(CCNCCN)CCN)CCNCC)CCNCCN)CCN
Number of atoms282
Net Charge0
Forcefieldmultiple
Molecule ID719544
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 Time4:58:11 (hh:mm:ss)

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