C29H33ClN6O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LRXK
FormulaC29H33ClN6O4
IUPAC InChI Key
CHSFZMUTLWYVPA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H34ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,27,33,37H,1-3,5-6,13-16H2,(H2,34,35,38)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCN1C=CC2=[N]=[CH]=[N]=C([C@H]12)Nc1ccc(c(c1)Cl)Oc1cccc(c1)NC(=O)NC1CCCCC1
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID35878
PDB hetId W2R
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 Time0:13:16 (hh:mm:ss)

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