C26H19Cl2N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0CSJ
FormulaC26H19Cl2N5O2
IUPAC InChI Key
MWNNUZMGMRORKA-QHCPKHFHSA-N
IUPAC InChI
InChI=1S/C26H20Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-12,14,16,23H,13,15H2,(H,30,34)/t23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)[C@@H](NC(=O)c1ccc(cc1)c1nnc(o1)c1ccccc1)CN1C=[N]=CC1
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID358768
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 Time0:20:01 (hh:mm:ss)

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