C25H16N3O9 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZF5V
FormulaC25H16N3O9
IUPAC InChI Key
KRZGSZAONZPMIW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H19N3O9/c1-26-20(29)12-5-13(7-15(6-12)23(32)33)21(30)27-18-3-2-4-19(11-18)28-22(31)14-8-16(24(34)35)10-17(9-14)25(36)37/h2-11H,1H3,(H,26,29)(H,27,30)(H,28,31)(H,32,33)(H,34,35)(H,36,37)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1cc(cc(c1)C(=[O-])O)C(=O)Nc1cccc(c1)NC(=O)c1cc(cc(c1)C(=[O-])O)C(=[O-])O
Number of atoms53
Net Charge-3
Forcefieldmultiple
Molecule ID719588
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:29:02 (hh:mm:ss)

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