C20H14Cl2N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V0Z3
FormulaC20H14Cl2N5O
IUPAC InChI Key
HEOZVFQELQFWLQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15Cl2N5O/c1-27-18-11(9-14(19(27)28)17-15(21)3-2-4-16(17)22)10-24-20(26-18)25-13-7-5-12(23)6-8-13/h2-10H,23H2,1H3,(H,24,25)
IUPAC Name
2-[(4-aminophenyl)amino]-6-(2,6-dichlorophenyl)-8-methylpyrido[6,5-d]pyrimidin-7-one
Common Name
Canonical SMILES (Daylight)
Nc1ccc(cc1)N[C]1=NC=c2c(=[N]=1)n(C)c(=O)c(c2)c1c(Cl)cccc1Cl
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713612
ChEMBL ID 566636
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
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 Time3:18:23 (hh:mm:ss)

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