C21H20F3IN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9YW7
FormulaC21H20F3IN3O2
IUPAC InChI Key
MOGWMXUGLVFBHB-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,20,27,29-30H,1-3,8,10-11H2/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)[C@H](N1C[C@](C1)(O)C1=NCCCC1)O
Number of atoms50
Net Charge-1
Forcefieldmultiple
Molecule ID607798
Visibility Public
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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 (ωB97X/6-31G*) DFT (ωB97X/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 StateTemplate
Total Processing Time4:59:58 (hh:mm:ss)
Error recordedThe submitted molecule underwent a covalent bond rearrangement during QM optimisation: the following bond(s) present in the input connectivity are not present in the optimised geometry: O28-H63 is 0.173 nm (H63 sits 0.104 nm from N37 instead). This usually means the submitted protonation state is not the stable one, and a topology built from it would describe a different molecule than the geometry.

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