C15H22N4O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HG8B
FormulaC15H22N4O8
IUPAC InChI Key
IYSXVXMONGNDFM-MFDQJXRNSA-N
IUPAC InChI
InChI=1S/C15H26N4O8/c1-6(11(21)16-4)18-13(23)10(5-9(14(24)25)15(26)27)19-12(22)7(2)17-8(3)20/h6-7,9-10,14,24-25H,5H2,1-4H3,(H,16,21)(H,17,20)(H,18,23)(H,19,22)(H,26,27)/t6-,7-,9+,10-/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)C[C@@H](C(=O)[O-])[C@@H](O)[O-])C
Number of atoms49
Net Charge-2
Forcefieldmultiple
Molecule ID1190246
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 Time4:01:48 (hh:mm:ss)

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