C28H24N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z61D
FormulaC28H24N6
IUPAC InChI Key
LLYXUVLZOBUKJH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H28N6/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24/h3-8,11-20,29-30H,9-10H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)c1n(c2=CCC=Cn2c1C)NNn1c(c2ccccc2)c(C)n2c1=CCC=C2
Number of atoms58
Net Charge2
Forcefieldmultiple
Molecule ID568826
ChEMBL ID 1739746
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 Time4 days, 14:55:51 (hh:mm:ss)

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