C18H18F3N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4YDS
FormulaC18H18F3N3O
IUPAC InChI Key
QQXDNTXCWOQARA-MWLCHTKSSA-N
IUPAC InChI
InChI=1S/C18H18F3N3O/c1-18(2,8-19)22-17(25)15-12-6-9-5-11(9)16(12)24(23-15)14-4-3-10(20)7-13(14)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,22,25)/t9-,11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCC(NC(=O)c1nn(c2c1C[C@@H]1[C@H]2C1)c1ccc(cc1F)F)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755055
ChEMBL ID 3354951
Visibility Public
Molecule Tags

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:58:07 (hh:mm:ss)

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