C23H15ClN2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4XPC
FormulaC23H15ClN2O6
IUPAC InChI Key
GYLNIXLXRLWXBD-IUXPMGMMSA-N
IUPAC InChI
InChI=1S/C23H15ClN2O6/c1-12-3-2-4-15(7-12)26-21(28)17(20(27)25-23(26)31)8-13-9-19(32-11-13)14-5-6-16(22(29)30)18(24)10-14/h2-11H,1H3,(H,29,30)(H,25,27,31)/b17-8-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)N1C(=O)NC(=O)/C(=C/c2coc(c2)c2ccc(c(c2)Cl)C(=O)O)/C1=O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID275375
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 15:05:16 (hh:mm:ss)

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