C43H54N10O12S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UDWT
FormulaC43H54N10O12S
IUPAC InChI Key
OGTLTISAYMWRLY-NXBWRCJVSA-N
IUPAC InChI
InChI=1S/C43H55N10O12S/c44-43(45)46-16-4-7-28-36(59)48-29(17-23-5-2-1-3-6-23)39(62)53-34(22-66)42(65)51-32(20-35(57)58)40(63)50-30(18-24-8-12-26(55)13-9-24)37(60)49-31(19-25-10-14-27(56)15-11-25)38(61)52-33(21-54)41(64)47-28/h1-3,5-6,8-15,28-34,46,54-56,66H,4,7,16-22,44-45H2,(H,47,64)(H,48,59)(H,49,60)(H,50,63)(H,51,65)(H,52,61)(H,53,62)(H,57,58)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CO)CCCNC(=[NH2])N)Cc1ccccc1
Number of atoms120
Net Charge0
Forcefieldmultiple
Molecule ID310068
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 Time0:10:56 (hh:mm:ss)

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