C25H17NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RHYV
FormulaC25H17NO6
IUPAC InChI Key
UVNWAKDHIXOIHU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H19NO6/c1-31-19-7-4-14-10-16(3-2-15(14)11-19)23-21(24(27)28)12-20(13-22(23)25(29)30)32-18-8-5-17(26)6-9-18/h2-13H,26H2,1H3,(H,27,28)(H,29,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)ccc(c2)c1c(cc(cc1C(=O)[O-])Oc1ccc(cc1)N)C(=[O-])O
Number of atoms49
Net Charge-2
Forcefieldmultiple
Molecule ID303974
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 13:04:14 (hh:mm:ss)

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