C17H23ClN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PNZ9
FormulaC17H23ClN4O2
IUPAC InChI Key
PDLKOKNVHPGUHB-MQYQWHSLSA-N
IUPAC InChI
InChI=1S/C17H23ClN4O2/c18-16-15-17(20-9-19-16)22(10-21-15)13-7-12-6-11(13)8-14(12)24-5-3-1-2-4-23/h9-14,23H,1-8H2/t11-,12-,13+,14+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCCCCO[C@H]1C[C@H]2C[C@@H]1C[C@@H]2N1C=[N]=[C]2=[C](=[N]=[CH]=[N]=C12)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016810
ChEMBL ID 2012062
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:12:24 (hh:mm:ss)

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