C21H19ClN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RYFW
FormulaC21H19ClN4O2
IUPAC InChI Key
CWQFDXWJIMAUHJ-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C21H19ClN4O2/c1-14-2-4-15(5-3-14)18-11-19(17-10-16(22)6-7-20(17)27)26(24-18)21(28)12-25-9-8-23-13-25/h2-10,13,19,27H,11-12H2,1H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C1=NN([C@@H](C1)c1cc(Cl)ccc1O)C(=O)CN1C=[N]=[CH]=C1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028425
ChEMBL ID 3394514
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 Time1:58:06 (hh:mm:ss)

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