C18H20FN5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)69KL
FormulaC18H20FN5
IUPAC InChI Key
ZROMALWRXYYFMA-QSPIWVMWSA-N
IUPAC InChI
InChI=1S/C18H24FN5/c19-16-8-11(15-10-22-18-14(15)2-1-7-21-18)9-17(24-16)23-13-5-3-12(20)4-6-13/h1-2,8,10,12-14,23H,3-7,9H2,20H3,(H,21,22)/t12-,13-,14?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1N=C2NC=C([C@H]2C=C1)C1=CC(=[N]=C(C1)N[C@@H]1CC[C@@H]([NH3])CC1)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820049
ChEMBL ID 2322684
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time3:54:01 (hh:mm:ss)

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