C22H28N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K3HS
FormulaC22H28N4O5
IUPAC InChI Key
MTBFOMPWOYWONY-WTOJCKNJSA-N
IUPAC InChI
InChI=1S/C22H28N4O5/c1-12(20(29)23-4)25-22(31)19(26-21(30)13(2)24-14(3)27)10-15-5-6-16-7-8-18(28)11-17(16)9-15/h5-9,11-13,19,28H,10H2,1-4H3,(H,23,29)(H,24,27)(H,25,31)(H,26,30)/t12-,13-,19+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C)C)Cc1ccc2c(c1)cc(cc2)O)C
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID1210698
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 (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 Time3 days, 3:34:25 (hh:mm:ss)

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