C21H20N4O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XK39
FormulaC21H20N4O4
IUPAC InChI Key
OGSOAESCMUTTOP-HOTGVXAUSA-N
IUPAC InChI
InChI=1S/C21H20N4O4/c1-25-11-15(22-20(26)14-7-8-17-18(9-14)28-12-27-17)10-16(25)21-23-19(24-29-21)13-5-3-2-4-6-13/h2-9,15-16H,10-12H2,1H3,(H,22,26)/t15-,16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C[C@H](C[C@H]1C1=[N]=[C](=NO1)c1ccccc1)NC(=O)c1ccc2c(c1)OCO2
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID613308
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 Time8:09:27 (hh:mm:ss)

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