C28H51N5O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7JHF
FormulaC28H51N5O6
IUPAC InChI Key
SRNLTRAFARNBEQ-VUBDRERZSA-N
IUPAC InChI
InChI=1S/C28H51N5O6/c1-6-7-8-9-10-11-12-13-15-21(29)25(35)30-19(4)24(34)31-20(5)27(37)33-17-14-16-22(33)26(36)32-23(18(2)3)28(38)39/h18-23H,6-17,29H2,1-5H3,(H,30,35)(H,31,34)(H,32,36)(H,38,39)/t19-,20-,21-,22-,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)C)C)N
Number of atoms90
Net Charge0
Forcefieldmultiple
Molecule ID568857
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:07:14 (hh:mm:ss)

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