C14H26N4O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LQD2
FormulaC14H26N4O4S
IUPAC InChI Key
ZGBZZLLRJFEPFE-QXEWZRGKSA-N
IUPAC InChI
InChI=1S/C14H26N4O4S/c1-8(12(20)15-4)17-14(22)11(6-7-23-5)18-13(21)9(2)16-10(3)19/h8-9,11H,6-7H2,1-5H3,(H,15,20)(H,16,19)(H,17,22)(H,18,21)/t8-,9-,11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)NC)C
Number of atoms49
Net Charge0
Forcefieldmultiple
Molecule ID307285
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 18:48:55 (hh:mm:ss)

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