C17H34N5O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M4ZR
FormulaC17H34N5O4
IUPAC InChI Key
VETSSIALSOBBEP-OBJOEFQTSA-N
IUPAC InChI
InChI=1S/C17H34N5O4/c1-11(15(24)19-4)21-17(26)14(9-7-5-6-8-10-18)22-16(25)12(2)20-13(3)23/h11-12,14H,5-10H2,1-4,18H3,(H,19,24)(H,20,23)(H,21,26)(H,22,25)/t11-,12-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCCCC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms60
Net Charge1
Forcefieldmultiple
Molecule ID1210390
Visibility Public
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1H NMR Spectrum

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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 Time1 day, 4:45:05 (hh:mm:ss)

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