C18H26N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BC2N
FormulaC18H26N4O4
IUPAC InChI Key
DEVPUKIISSBCLS-SLEUVZQESA-N
IUPAC InChI
InChI=1S/C18H26N4O4/c1-11(16(24)19-4)21-18(26)15(10-14-8-6-5-7-9-14)22-17(25)12(2)20-13(3)23/h5-9,11-12,15H,10H2,1-4H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)/t11-,12-,15+/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)Cc1ccccc1)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210594
Visibility Public
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1H NMR Spectrum

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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 (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 Time2 days, 2:44:36 (hh:mm:ss)

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