C17H27N4O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7STR
FormulaC17H27N4O6
IUPAC InChI Key
GNXUXIALSCZBDC-GMXVVIOVSA-N
IUPAC InChI
InChI=1S/C17H28N4O6/c1-9(17(26)27)7-6-8-13(16(25)20-10(2)14(23)18-5)21-15(24)11(3)19-12(4)22/h10-11,13H,1,6-8H2,2-5H3,(H,18,23)(H,19,22)(H,20,25)(H,21,24)(H,26,27)/t10-,11-,13+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)CCCC(=C)C(=O)O)C
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID1210573
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time12:38:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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