C18H25ClN4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0097
FormulaC18H25ClN4O6
IUPAC InChI Key
IEFYTCOMLWDHTB-WDQYXFPCSA-N
IUPAC InChI
InChI=1S/C18H25ClN4O6/c1-8(16(27)20-4)22-18(29)14(23-17(28)9(2)21-10(3)24)15(26)11-5-6-13(25)12(19)7-11/h5-9,14-15,25-26H,1-4H3,(H,20,27)(H,21,24)(H,22,29)(H,23,28)/t8-,9-,14-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@H]([C@@H](c1ccc(c(c1)Cl)O)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID1210416
Visibility Public
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NMR Parameters

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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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:16:24 (hh:mm:ss)

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