C39H63N11O11S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OFCG
FormulaC39H63N11O11S2
IUPAC InChI Key
WXUZIEZIZLYNNF-GKIKGMKOSA-N
IUPAC InChI
InChI=1S/C39H64N11O11S2/c1-60-18-12-31(51)43-16-20-62-63-21-17-44-32(52)13-19-61-25-42-14-6-5-10-28-36(57)48-27(11-7-15-45-39(40)41)35(56)46-24-33(53)47-30(23-34(54)55)38(59)50-29(37(58)49-28)22-26-8-3-2-4-9-26/h2-4,8-9,27-30,42,45H,5-7,10-25,40-41H2,1H3,(H,43,51)(H,44,52)(H,46,56)(H,47,53)(H,48,57)(H,49,58)(H,50,59)(H,54,55)/t27-,28-,29+,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCC(=O)NCCSSCCNC(=O)CCOCNCCCC[C@H]1NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC1=O)CCCNC(=[NH2])N)CC(=O)O)Cc1ccccc1
Number of atoms126
Net Charge0
Forcefieldmultiple
Molecule ID2051269
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:15:27 (hh:mm:ss)

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