C18H19ClN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A6MY
FormulaC18H19ClN4O
IUPAC InChI Key
HRYULWYIAWJKOY-SHTZXODSSA-N
IUPAC InChI
InChI=1S/C18H19ClN4O/c19-13-3-1-2-12(10-13)16-11-20-23-9-8-17(22-18(16)23)21-14-4-6-15(24)7-5-14/h1-3,8-11,14-15,21,24H,4-7H2/t14-,15-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1CC[C@H](CC1)NC1=[N]=[C]2=C(C=NN2C=C1)c1cccc(c1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755067
ChEMBL ID 3355559
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time2:08:43 (hh:mm:ss)

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