C15H14N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)L45N
FormulaC15H14N2O4
IUPAC InChI Key
RHHOPCROFTVBRD-WUKNDPDISA-N
IUPAC InChI
InChI=1S/C15H14N2O4/c1-20-13-5-3-11(4-6-13)16-17-12-7-10(9-18)15(19)14(8-12)21-2/h3-9,19H,1-2H3/b17-16+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/N=N/c1cc(OC)c(c(c1)C=O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338985
ChEMBL ID 2235735
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 11:40:01 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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