C17H18FN6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UP3F
FormulaC17H18FN6
IUPAC InChI Key
UBXJUFSIVRBDSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19FN6/c18-14-6-4-13(5-7-14)11-19-15-10-16(23-8-2-1-3-9-23)22-17-20-12-21-24(15)17/h4-7,10,12,19H,1-3,8-9,11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CNC1=CC(=[N]=[C]2=NC=NN12)N1CCCCC1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1755137
ChEMBL ID 3357743
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:12:03 (hh:mm:ss)

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