C20H24FN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KOJJ
FormulaC20H24FN3O4
IUPAC InChI Key
MGQLHRYJBWGORO-NSHDSACASA-N
IUPAC InChI
InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN[C@H]1CCCN(C1)c1c(F)cc2c(c1OC)n(cc(c2=O)C(=O)O)C1CC1
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1640322
ChEMBL ID 1210954
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 Time0:04:01 (hh:mm:ss)

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