C20H18ClN5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UARC
FormulaC20H18ClN5O2
IUPAC InChI Key
ZZQZWDCJDIZTFJ-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C20H18ClN5O2/c1-11-16(18(22)27)17(14-5-3-4-6-15(14)28-2)26-20(23-11)24-19(25-26)12-7-9-13(21)10-8-12/h3-10,17,23H,1-2H3,(H2,22,27)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1[C@@H]1C(=C(C)NC2=[N]=[C](=NN12)c1ccc(cc1)Cl)C(=O)N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937119
ChEMBL ID 1550627
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 Time3:34:01 (hh:mm:ss)

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