C18H24Cl2N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DA16
FormulaC18H24Cl2N4O4
IUPAC InChI Key
AMVMFGSMTWAEGS-AMJWSMQMSA-N
IUPAC InChI
InChI=1S/C18H24Cl2N4O4/c1-9(16(26)21-4)23-18(28)15(24-17(27)10(2)22-11(3)25)7-12-5-6-13(19)8-14(12)20/h5-6,8-10,15H,7H2,1-4H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/t9-,10-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1Cl)Cl)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID1210598
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 2:26:13 (hh:mm:ss)

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