C18H15N5O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0SEF
FormulaC18H15N5O6
IUPAC InChI Key
LFZPVCBBTNLYJB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16N5O6/c1-3-29-18(26)13-9-19-15(11-5-4-6-12(8-11)23(27)28)20-16(13)21-22-14(24)7-10(2)17(22)25/h4-9,21H,3H2,1-2H3,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1=[CH]=[N]=[C](=[N]=C1NN1C(=O)C=C(C1=O)C)c1cccc(c1)[N+](=O)[O-]
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769055
ChEMBL ID 296896
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3:18:05 (hh:mm:ss)

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