C24H21ClN6O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TDS9
FormulaC24H21ClN6O3
IUPAC InChI Key
MQWMXWOPOFUVNM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H22ClN6O3/c1-2-31-22(16-10-12-26-13-11-16)29-30-24(31)34-15-21(32)27-17-6-5-7-18(14-17)28-23(33)19-8-3-4-9-20(19)25/h3-10,12-14H,2,11,15H2,1H3,(H,27,32)(H,28,33)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c(nnc1OCC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccc1)C1=CC=[N]=CC1
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID329604
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 Time0:04:04 (hh:mm:ss)

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