C26H23N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3U6G
FormulaC26H23N5O4
IUPAC InChI Key
VGJZYOLNOQFNOT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H24N5O4/c1-32-18-11-8-16(9-12-18)25-30-31-26(35-25)24-28-21-7-5-4-6-20(21)23(29-24)27-15-17-10-13-19(33-2)14-22(17)34-3/h4-14,20,27H,15H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1nnc(o1)[C]1=[N]=C(NCc2ccc(cc2OC)OC)[C@@H]2C(=[N]=1)C=CC=C2
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID597152
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 Time0:09:25 (hh:mm:ss)

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