C23H12FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QU17
FormulaC23H12FN3O
IUPAC InChI Key
KEPRTTOFROACBN-ZRZAMGCNSA-N
IUPAC InChI
InChI=1S/C23H16FN3O/c24-27-22-17-11-3-7-13-5-1-9-15(19(13)17)21(28)16-10-2-6-14-8-4-12-18(20(14)16)23(27)26-25-22/h1-12,22-23,25-26H/t22-,23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FN1[C@@H]2NN[C@H]1c1cccc3c1c(C(=O)c1c4c2cccc4ccc1)ccc3
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID2051609
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time12:30:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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