C26H52N9O9S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JY80
FormulaC26H52N9O9S4
IUPAC InChI Key
NDPMOEXMGNCCFU-WJSCBVJRSA-N
IUPAC InChI
InChI=1S/C26H52N9O9S4/c1-12(2)8-16(24(41)42)32-22(39)17(33-20(37)13(3)27)9-45-47-11-48(47)46-10-18(23(40)35-19(14(4)36)25(43)44)34-21(38)15(28)6-5-7-31-26(29)30/h12-19,31,36H,5-11,29-30H2,1-4,27-28H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)(H,41,42)(H,43,44)/t13-,14-,15-,16-,17+,18+,19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](O)[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](CCCNC(=[NH2])N)[NH3])CS[S@]1C[S@@]1SC[C@H](NC(=O)[C@H]([NH3])C)C(=O)N[C@@H](C(=O)O)CC(C)C
Number of atoms100
Net Charge3
Forcefieldmultiple
Molecule ID307165
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:12:52 (hh:mm:ss)

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