C25H23ClN6O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)U56O
FormulaC25H23ClN6O2
IUPAC InChI Key
OLAUFXHLTXPRFN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H24ClN6O2/c1-2-32-22(30-31-24(32)17-12-14-27-15-13-17)10-11-23(33)28-18-6-5-7-19(16-18)29-25(34)20-8-3-4-9-21(20)26/h3-9,12,14-16H,2,10-11,13H2,1H3,(H,28,33)(H,29,34)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c(nnc1CCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccc1)C1=CC=[N]=CC1
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID329605
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:08:05 (hh:mm:ss)

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