C22H19NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3BOX
FormulaC22H19NO5
IUPAC InChI Key
OAGMOQFBOHDCHJ-HZTDMSODSA-N
IUPAC InChI
InChI=1S/C22H19NO5/c1-14-13-20(26-2,27-3)19(25)11-7-5-4-6-8-18-21(14)22(19,28-21)16-12-15(24)9-10-17(16)23-18/h4-5,9-10,12,14,18,25H,13H2,1-3H3/b5-4-/t14-,18+,19+,21+,22+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC1(OC)C[C@@H](C)[C@]23[C@]4([C@]1(O)C#C/C=C\C#C[C@@H]3N=C1C4=CC(=O)C=C1)O2
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028325
ChEMBL ID 3391707
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:38:04 (hh:mm:ss)

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