C22H23N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SZ45
FormulaC22H23N3O4
IUPAC InChI Key
HDHVEAKKNKHBGL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H24N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15,18,25H,8-11H2,2-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOC1=C[C@@H]2C(=[N]=[CH]=[N]=C2Nc2cccc(c2)C#C)C=C1OCCOC
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1741637
ChEMBL ID 553
Clinical Phase (ChEMBL) 4
PDB hetId AQ4
Visibility Public
Molecule Tags alkyne

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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 Time0:03:41 (hh:mm:ss)

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