C19H14Cl2N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DS8U
FormulaC19H14Cl2N4O4
IUPAC InChI Key
AMYBEIWLALUSRY-NKBGCYGGSA-N
IUPAC InChI
InChI=1S/C19H14Cl2N4O4/c20-9-6-12-15(13(21)7-9)23-18(28)19(12,29)11-5-8-3-1-2-4-10(8)14(11)24-25-17(27)16(22)26/h1-4,6-7,11,29H,5H2,(H2,22,26)(H,23,28)(H,25,27)/b24-14-/t11-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cc(Cl)c2c(c1)[C@@](O)(C(=O)N2)[C@H]1Cc2c(/C/1=N/NC(=O)C(=O)N)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741544
ChEMBL ID 1975626
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 (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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Data

Current Processing StateCompleted
Total Processing Time6:14:00 (hh:mm:ss)

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