C18H22ClN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HDJH
FormulaC18H22ClN4O
IUPAC InChI Key
HXUOTWOKQZJECG-UXOAXIEHSA-N
IUPAC InChI
InChI=1S/C18H24ClN4O/c19-17-16-18(21-9-20-17)23(10-22-16)14-7-12-6-11(14)8-15(12)24-13-4-2-1-3-5-13/h10-15H,1-9H2/t11-,12-,14+,15+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=NCN=C2C1=[N]=CN2[C@H]1C[C@H]2C[C@@H]1C[C@@H]2OC1CCCCC1
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2016809
ChEMBL ID 2012055
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:00:26 (hh:mm:ss)

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