C13H22N8O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I6UX
FormulaC13H22N8O4
IUPAC InChI Key
ARAKBFXBXIGWNO-OYNCUSHFSA-N
IUPAC InChI
InChI=1S/C13H23N8O4/c1-7(11(23)14-4)18-13(25)10(5-21-16-6-15-20-21)19-12(24)8(2)17-9(3)22/h6-8,10,20H,5H2,1-4H3,(H,14,23)(H,17,22)(H,18,25)(H,19,24)/t7-,8-,10+/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)CN1NN=[CH]=N1)C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID1210737
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time3 days, 12:10:37 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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