C23H13ClN2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GIX9
FormulaC23H13ClN2O5
IUPAC InChI Key
UGLCLKDDHCJLKY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H13ClN2O5/c1-11-18(20(26-31-11)14-6-2-3-8-17(14)24)21(27)25-13-9-12-5-4-7-15-19(12)16(10-13)23(29)30-22(15)28/h2-10H,1H3,(H,25,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1c(C)onc1c1ccccc1Cl)Nc1cc2cccc3c2c(c1)C(=O)OC3=O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820124
ChEMBL ID 2323401
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:32:05 (hh:mm:ss)

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