C18H16ClN7O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JT22
FormulaC18H16ClN7O
IUPAC InChI Key
GGVXFTOYXHPWPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16ClN7O/c19-8-12-2-1-3-14(6-12)22-18(27)20-10-15-11-26(25-23-15)16-4-5-17-13(7-16)9-21-24-17/h1-7,9,11H,8,10H2,(H,21,24)(H2,20,22,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClCc1cccc(c1)NC(=O)NC[C]1=[N]=NN(C=1)c1ccc2c(c1)cn[nH]2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748947
ChEMBL ID 2381859
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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Current Processing StateCompleted
Total Processing Time3:52:26 (hh:mm:ss)

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