C15H28N4O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VGAW
FormulaC15H28N4O6
IUPAC InChI Key
PSGSLRMFPWUCEJ-DWFQIMNCSA-N
IUPAC InChI
InChI=1S/C15H28N4O6/c1-7(11(22)6-20)12(15(25)18-8(2)13(23)16-5)19-14(24)9(3)17-10(4)21/h7-9,11-12,20,22H,6H2,1-5H3,(H,16,23)(H,17,21)(H,18,25)(H,19,24)/t7-,8-,9-,11-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]([C@@H]([C@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)C)O
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1210621
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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Current Processing StateCompleted
Total Processing Time2 days, 8:57:03 (hh:mm:ss)

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