C26H20N3O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HJGW
FormulaC26H20N3O5
IUPAC InChI Key
AHFRCQXYHKEUJT-FTJBHMTQSA-N
IUPAC InChI
InChI=1S/C26H22N3O5/c30-20-10-6-18(7-11-20)15-25-26(32,34-33-25)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-25)14-17-4-2-1-3-5-17/h1-13,30-32H,14-16H2/t25-,26+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)C1=[N]=C(Cc2ccccc2)C2=N[C@@]3(OO[C@]3(O)N2C1)Cc1ccc(O)cc1
Number of atoms54
Net Charge-1
Forcefieldmultiple
Molecule ID568914
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 Time0:09:46 (hh:mm:ss)

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