C22H20N6O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_PFS
FormulaC22H20N6O4
IUPAC InChI Key
BRSGKBMRPFKKSQ-BKHCZYBLSA-N
IUPAC InChI
InChI=1S/C22H22N6O4/c1-31-19-11-18(14-26-28-22(30)16-5-9-24-10-6-16)20(32-2)12-17(19)13-25-27-21(29)15-3-7-23-8-4-15/h3,5,7-14H,4,6H2,1-2H3,(H,27,29)(H,28,30)/b25-13+,26-14+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=N/NC(=O)C2=CC=[N]=CC2)c(cc1/C=N/NC(=O)C1=CC=[N]=CC1)OC
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID9640
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 Time0:20:29 (hh:mm:ss)

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Calculated Solvation Free Energy

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