C15H19FN6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VT7Z
FormulaC15H19FN6O
IUPAC InChI Key
TXCIEDNJYURDAB-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H19FN6O/c16-14-6-2-1-4-12(14)8-21-7-3-5-13(9-21)18-15(23)10-22-11-17-19-20-22/h1-2,4,6,11,13H,3,5,7-10H2,(H,18,23)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Cn1cnnn1)N[C@H]1CCCN(C1)Cc1ccccc1F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572476
ChEMBL ID 1307586
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:45:38 (hh:mm:ss)

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