C18H19FN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V0EE
FormulaC18H19FN5O
IUPAC InChI Key
OUGIRIUETAKPJN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20FN5O/c19-14-4-5-18(20-11-14)23-9-7-22(8-10-23)13-17(25)15-12-21-24-6-2-1-3-16(15)24/h1-4,6,11-12,22H,5,7-10,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FC1=CCC(=[N]=C1)N1CC[NH](CC1)CC(=O)c1cnn2c1cccc2
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1748891
ChEMBL ID 2377614
Visibility Public
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Format

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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 Time1:48:44 (hh:mm:ss)

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