C19H14ClN4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q0Q7
FormulaC19H14ClN4O4
IUPAC InChI Key
WIKRDIGSYVQGTH-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C19H15ClN4O4/c1-10-3-2-6-21-15(10)19(17(26)23-18(27)24-19)9-22-16(25)14-8-11-7-12(20)4-5-13(11)28-14/h2-8H,9H2,1H3,(H,22,25)(H2,23,24,26,27)/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)[C@](N1)(CNC(=O)c1cc2c(o1)ccc(c2)Cl)c1ncccc1C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755154
ChEMBL ID 3358154
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:09:44 (hh:mm:ss)

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