C23H26ClN7O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5QKL
FormulaC23H26ClN7O3
IUPAC InChI Key
VDAWETPQHORFMR-BHWOMJMDSA-N
IUPAC InChI
InChI=1S/C23H28ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h5-8,10,12,16-17,27,32H,2-4,9,11,13-14H2,1H3,(H,28,33)/t16-,17?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1CCCN1[C]1=[N]=C[C@H](C(=[N]=1)NCc1ccc(c(c1)Cl)OC)C(=O)NC[C]1=[N]=CCC=[N]=1
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID313548
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 Time0:04:34 (hh:mm:ss)

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