C18H18FN4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NXDF
FormulaC18H18FN4O4
IUPAC InChI Key
JPIHQRJZNZAYTO-CFMCSPIPSA-N
IUPAC InChI
InChI=1S/C18H20FN4O4/c1-10(24)22(2)13-7-8-23-16(13)21-14(15(25)18(23)27)17(26)20-9-11-3-5-12(19)6-4-11/h3-6,13,15,25H,7-9H2,1-2H3,(H,20,26)/t13-,15?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)CNC(=O)C1=[N]=C2N(C(=O)[C@H]1O)CC[C@@H]2N(C(=O)C)C
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1918115
ChEMBL ID 269844
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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Data

Current Processing StateCompleted
Total Processing Time2:30:08 (hh:mm:ss)

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