C32H26ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JED1
FormulaC32H26ClN3O3
IUPAC InChI Key
ZWISCPHQDAWKQH-XYOKQWHBSA-N
IUPAC InChI
InChI=1S/C32H27ClN3O3/c33-24-11-9-23-10-13-25(34-28(23)17-24)12-8-21-4-3-5-22(16-21)19-36-29-7-2-1-6-26(29)27-20-35(15-14-30(27)36)31(37)18-32(38)39/h1-13,16-17,23H,14-15,18-20H2,(H,38,39)/b12-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC(=O)N1CCc2c(C1)c1ccccc1n2Cc1cccc(c1)/C=C/C1=[N]=C2[C@@H](C=C1)C=CC(=C2)Cl
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID604339
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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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 Time0:04:09 (hh:mm:ss)

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