C18H21FN3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LIHP
FormulaC18H21FN3O4S
IUPAC InChI Key
WLQUGDPBQZWZMY-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C18H21FN3O4S/c19-16-6-2-4-8-18(16)27(24,25)22-10-9-21-12-15(23)13-26-17-7-3-1-5-14(17)11-20/h1-8,15,22-23H,9-10,12-13,21H2/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccccc1OC[C@H](C[NH2]CCNS(=O)(=O)c1ccccc1F)O
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2016781
ChEMBL ID 2011236
Visibility Public
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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 Time2:02:24 (hh:mm:ss)

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