C21H17Cl2N5O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SY5E
FormulaC21H17Cl2N5O3
IUPAC InChI Key
DTIQWCQVGGOXNE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17Cl2N5O3/c1-3-30-20(29)12-5-4-6-16(7-12)31-21-25-18(24)17-11(2)27-28(19(17)26-21)15-9-13(22)8-14(23)10-15/h4-10H,3,24H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1cccc(c1)O[C]1=[N]=[C](=c2c(=[N]=1)n(nc2C)c1cc(Cl)cc(c1)Cl)N
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049280
ChEMBL ID 355688
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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 (ωB97X/6-31G*) DFT (ωB97X/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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:58:04 (hh:mm:ss)

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