C17H18Cl2N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P3LG
FormulaC17H18Cl2N4OS
IUPAC InChI Key
XCDZMHDBOVUAGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H18Cl2N4OS/c1-24-12-5-6-20-15(11-12)21-17(25)23-9-7-22(8-10-23)14-4-2-3-13(18)16(14)19/h2-6,11H,7-10H2,1H3,(H,21,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1=CC=[N]=[C](=C1)NC(=S)N1CCN(CC1)c1cccc(c1Cl)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1744343
ChEMBL ID 2132472
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time1:36:26 (hh:mm:ss)

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