3-(4-Fluorophenyl)naphtho[2,3-d][1,2]oxazole-4,9-dione | C17H8FNO3 | 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 Time9 days, 12:45:48 (hh:mm:ss)
Error recordedB3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6EQY
FormulaC17H8FNO3
IUPAC InChI Key
OUDZLIRKOXMYRS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H8FNO3/c18-10-7-5-9(6-8-10)14-13-15(20)11-3-1-2-4-12(11)16(21)17(13)22-19-14/h1-8H
IUPAC Name
Common Name3-(4-Fluorophenyl)naphtho[2,3-d][1,2]oxazole-4,9-dione
Canonical SMILES (Daylight)
Fc1ccc(cc1)c1noc2c1C(=O)c1ccccc1C2=O
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID171018
ChemSpider ID28517709
ChEMBL ID 2035124
Visibility Public
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