C96H184N8O9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SVTV
FormulaC96H184N8O9
IUPAC InChI Key
VRVAUAXKCKFTQY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C96H184N8O9/c1-88(105)72-56-40-24-9-3-17-33-49-65-81-98-90(107)73-58-42-26-11-5-18-34-50-66-82-99-91(108)74-59-43-27-12-6-19-35-51-67-83-100-92(109)75-60-44-28-13-7-20-36-52-68-84-101-93(110)76-61-45-29-14-8-21-37-53-69-85-102-95(112)78-62-46-30-15-22-38-54-70-86-103-96(113)79-63-47-31-23-39-55-71-87-104-94(111)77-57-41-25-10-4-16-32-48-64-80-97-89(2)106/h3-87H2,1-2H3,(H,97,106)(H,98,107)(H,99,108)(H,100,109)(H,101,110)(H,102,112)(H,103,113)(H,104,111)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCNC(=O)CCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)C
Number of atoms297
Net Charge0
Forcefieldmultiple
Molecule ID328725
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time4:12:20 (hh:mm:ss)

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