C52H94N8O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)V3VV
FormulaC52H94N8O10
IUPAC InChI Key
RWFFLEARFPSWMR-QLKFWGTOSA-N
IUPAC InChI
InChI=1S/C52H94N8O10/c1-4-7-10-13-15-17-19-21-23-26-33-59(34-27-24-22-20-18-16-14-11-8-5-2)49(66)32-31-44(61)53-37-45(62)54-38-46(63)56-41-50(67)60-35-29-30-43(60)52(69)58-40-48(65)55-39-47(64)57-42-51(68)70-36-28-25-12-9-6-3/h43H,4-42H2,1-3H3,(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,64)(H,58,69)/t43-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCN(C(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)OCCCCCCC)CCCCCCCCCCCC
Number of atoms164
Net Charge0
Forcefieldmultiple
Molecule ID299146
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 Time0:53:06 (hh:mm:ss)

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