N'-[(2-Methylbenzoyl)oxy]-4-nitrobenzenecarboximidamide | C15H13N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W84I
FormulaC15H13N3O4
IUPAC InChI Key
JXJBEUZBMNFEGI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14N3O4/c1-10-4-2-3-5-13(10)15(19)22-17-14(16)11-6-8-12(9-7-11)18(20)21/h2-9,17H,16H2,1H3
IUPAC Name
Common NameN'-[(2-Methylbenzoyl)oxy]-4-nitrobenzenecarboximidamide
Canonical SMILES (Daylight)
O=C(ONC(=[NH2])c1ccc(N(=O)=O)cc1)c1c(C)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320170
ChemSpider ID2177084
ChEMBL ID 1300372
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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 Time13:33:31 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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