C19H12F4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I8X9
FormulaC19H12F4O
IUPAC InChI Key
ZVPFUBGIVXTZOI-WGDLNXRISA-N
IUPAC InChI
InChI=1S/C19H12F4O/c20-15-3-1-4-16(21)13(15)9-11-7-8-12(19(11)24)10-14-17(22)5-2-6-18(14)23/h1-6,9-10H,7-8H2/b11-9+,12-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1/C(=C/c2c(F)cccc2F)/CC/C/1=C\c1c(F)cccc1F
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371152
ChEMBL ID 1094571
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, 11:16:07 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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