C18H13F3N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PYVE
FormulaC18H13F3N2O3
IUPAC InChI Key
JOUSQIDEHCONDG-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C18H13F3N2O3/c1-9-2-4-14-11(6-9)13(8-22-14)17(25)12-7-10(26-18(19,20)21)3-5-15(12)23-16(17)24/h2-8,22,25H,1H3,(H,23,24)/t17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)c(c[nH]2)[C@@]1(O)C(=O)Nc2c1cc(cc2)OC(F)(F)F
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID763285
Tautomer Group IDNone
ChEMBL ID 3322380
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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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:

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Data

Current Processing StateCompleted
Total Processing Time12:28:20 (hh:mm:ss)

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