C21H16ClN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9IOL
FormulaC21H16ClN5O
IUPAC InChI Key
IOGZTNVUPGEDMC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16ClN5O/c1-13-9-16(22)10-14(2)19(13)28-21-20-24-7-8-27(20)12-18(26-21)25-17-5-3-15(11-23)4-6-17/h3-10,12,25H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)N[C]1=CN2C=[CH]=[N]=C2C(=[N]=1)Oc1c(C)cc(cc1C)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1827783
ChEMBL ID 3415150
Visibility Public
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NMR Parameters

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 Time4:46:04 (hh:mm:ss)

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