C28H35F2N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)90EO
FormulaC28H35F2N5O2
IUPAC InChI Key
UMCXQSJMOIIYKP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H36F2N5O2/c1-4-7-25-32-27(20(2)35(25)21-10-12-22(37-3)13-11-21)28(36)31-14-6-15-33-16-18-34(19-17-33)24-9-5-8-23(29)26(24)30/h5,8-13,20H,4,6-7,14-19H2,1-3H3,(H,31,36)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC1=[N]=C([C@H](N1c1ccc(cc1)OC)C)C(=O)NCCC[NH+]1CCN(CC1)c1cccc(c1F)F
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID26453
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 Time0:06:14 (hh:mm:ss)

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