5-(3-Methoxyphenyl)-N-(3-pyridinyl)-1,2-oxazole-3-carboxamide | C16H13N3O3 | MD Topology | NMR | X-Ray

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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:

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

Current Processing StateTemplate
Total Processing Time1:10:18 (hh:mm:ss)
Error recordedFinal coordinates of failed run (F1C) were missing. This most often occures when there is a problem with the submitted structure, check protonation states and connectivities

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BX8J
FormulaC16H13N3O3
IUPAC InChI Key
IGSQNTKIWGTFSG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N3O3/c1-21-13-6-2-4-11(8-13)15-9-14(19-22-15)16(20)18-12-5-3-7-17-10-12/h2-10H,1H3,(H,18,20)
IUPAC Name
5-(3-methoxyphenyl)-N-pyridin-3-yl-1,2-oxazole-3-carboxamide
Common Name5-(3-Methoxyphenyl)-N-(3-pyridinyl)-1,2-oxazole-3-carboxamide
Canonical SMILES (Daylight)
COc1cccc(c1)c1onc(c1)C(=O)NC1=CC=[CH]=[N]=C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320161
ChemSpider ID3714292
ChEMBL ID 1299983
Visibility Public
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NMR Parameters

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