C17H23ClN4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ATAJ
FormulaC17H23ClN4O5
IUPAC InChI Key
QMYNCMIIRLBFMV-UINNMSKDSA-N
IUPAC InChI
InChI=1S/C17H23ClN4O5/c1-8(15(25)19-4)21-17(27)14(11-5-6-13(24)12(18)7-11)22-16(26)9(2)20-10(3)23/h5-9,14,24H,1-4H3,(H,19,25)(H,20,23)(H,21,27)(H,22,26)/t8-,9-,14+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](c1ccc(c(c1)Cl)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1210735
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 14:10:27 (hh:mm:ss)

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