C21H15Cl2N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LTVF
FormulaC21H15Cl2N4O
IUPAC InChI Key
QETLQVWUCSQKOC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17Cl2N4O/c22-16-9-8-14(13-17(16)23)25-20(28)11-10-19-26-18-7-4-12-24-21(18)27(19)15-5-2-1-3-6-15/h1-6,8-9,12-13H,7,10-11H2,(H,25,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(c(c1)Cl)Cl)CCC1=[N]=C2C(=NC=CC2)N1c1ccccc1
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805142
ChEMBL ID 1593737
Visibility Public
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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
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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 Time4:18:06 (hh:mm:ss)

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