C18H17FN3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EY09
FormulaC18H17FN3
IUPAC InChI Key
OTTMOMFWJWEORE-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C18H18FN3/c1-13(14-8-10-16(19)11-9-14)21-18-20-12-17(22(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,21)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C@H](Nc1ncc(n1C)c1ccccc1)C
Number of atoms39
Net Charge-1
Forcefieldmultiple
Molecule ID1164080
ChEMBL ID 39100
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time1:52:06 (hh:mm:ss)

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