C19H13NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UM1I
FormulaC19H13NO3
IUPAC InChI Key
JRIYIMROJWUOOK-ZRDIBKRKSA-N
IUPAC InChI
InChI=1S/C19H14NO3/c21-19(17-7-3-4-8-18(17)20(22)23)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h1-13H,(H,22,23)/b12-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc2c(c1)cccc2
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371168
ChEMBL ID 1096285
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 2:56:05 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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