C26H47N5O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)475H
FormulaC26H47N5O6
IUPAC InChI Key
FGPQHGBXPBLLJJ-SXYSDOLCSA-N
IUPAC InChI
InChI=1S/C26H47N5O6/c1-6-7-8-9-10-11-13-19(27)23(33)28-17(4)22(32)29-18(5)25(35)31-15-12-14-20(31)24(34)30-21(16(2)3)26(36)37/h16-21H,6-15,27H2,1-5H3,(H,28,33)(H,29,32)(H,30,34)(H,36,37)/t17-,18-,19-,20-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCC[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 atoms84
Net Charge0
Forcefieldmultiple
Molecule ID568858
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 Time0:05:09 (hh:mm:ss)

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