C26H18N4O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JNDD
FormulaC26H18N4O8
IUPAC InChI Key
GFRNIMRHYDAVFB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H20N4O8/c1-2-3-4-23-27-21-7-5-14(11-19(21)25(31)37-23)15-6-8-22-20(12-15)26(32)38-24(28-22)16-9-17(29(33)34)13-18(10-16)30(35)36/h5-15H,2-4H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC1=[N]=C2C(=C[C@H](C=C2)[C@H]2C=CC3=[N]=C(OC(=O)C3=C2)c2cc(cc(c2)N(=O)=O)N(=O)=O)C(=O)O1
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID444808
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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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 Time0:04:22 (hh:mm:ss)

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