C23H29FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2NOL
FormulaC23H29FN4O2
IUPAC InChI Key
AGVSTOXHWVKZIV-QJIFYWSCSA-N
IUPAC InChI
InChI=1S/C23H29FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h4-7,11,14-15,29H,2-3,8-10,12-13,25-26H2,1H3/b22-16-/t15-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc2O[NH2]/C(=C/3\CCN(C=C3)CCC3=C(N4C(=CCCC4)[NH2][C@@H]3C)O)/c2cc1
Number of atoms59
Net Charge2
Forcefieldmultiple
Molecule ID698456
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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Current Processing StateCompleted
Total Processing Time23:19:06 (hh:mm:ss)

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