C13H24N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DKLL
FormulaC13H24N4O5
IUPAC InChI Key
HBPOLIWXHLLTJW-OORONAJNSA-N
IUPAC InChI
InChI=1S/C13H24N4O5/c1-6(11(20)14-5)16-13(22)10(8(3)18)17-12(21)7(2)15-9(4)19/h6-8,10,18H,1-5H3,(H,14,20)(H,15,19)(H,16,22)(H,17,21)/t6-,7-,8+,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](C)C(=O)NC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1206252
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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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 Time4:46:03 (hh:mm:ss)

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