C17H11FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MI63
FormulaC17H11FN2O3
IUPAC InChI Key
OTVYFOWEWOAQAW-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H11FN2O3/c18-10-5-7-11(8-6-10)20-15(21)9-13(17(20)22)16-12-3-1-2-4-14(12)23-19-16/h1-8,13H,9H2/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)N1C(=O)C[C@@H](C1=O)c1noc2c1cccc2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298854
ChEMBL ID 3317529
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, 8:16:17 (hh:mm:ss)

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