C22H25N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_O40
FormulaC22H25N3O6
IUPAC InChI Key
MJAKNIODSUUJMU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H26N3O6/c1-4-11-30-22(28)18-19(26)17-12-16(13-23-20(17)25(29)21(18)27)31-15-9-7-14(8-10-15)24(5-2)6-3/h7-10,12-13,17,26,29H,4-6,11H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOC(=O)C1=C(O)[C@@H]2C=C(C=[N]=C2N(C1=O)O)Oc1ccc(cc1)N(CC)CC
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID7920
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:58:57 (hh:mm:ss)

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