GSK481 | C21H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E0H0
FormulaC21H19N3O4
IUPAC InChI Key
KNOUWGGQMADIBV-KRWDZBQOSA-N
IUPAC InChI
InChI=1S/C21H19N3O4/c1-24-18-9-5-6-10-19(18)27-13-17(21(24)26)22-20(25)16-12-15(28-23-16)11-14-7-3-2-4-8-14/h2-10,12,17H,11,13H2,1H3,(H,22,25)/t17-/m0/s1
IUPAC Name
Common NameGSK481
Canonical SMILES (Daylight)
O=C(N[C@@H]1C(=O)N(c2c(OC1)cccc2)C)c1noc(c1)Cc1ccccc1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID334326
ChemSpider ID57583309
Visibility Public
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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 Time1 day, 15:35:02 (hh:mm:ss)

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