C42H69N15O12S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1AT6
FormulaC42H69N15O12S2
IUPAC InChI Key
UDIJDVBKOGRHRF-NLXVKQHPSA-N
IUPAC InChI
InChI=1S/C42H70N15O12S2/c43-14-6-4-11-25-36(63)57-31(41(68)69)22-71-70-21-24(45)34(61)54-28(17-23-9-2-1-3-10-23)39(66)53-27(13-8-16-49-42(47)48)37(64)52-26(12-5-7-15-44)38(65)56-30(20-58)40(67)55-29(18-32(46)59)35(62)50-19-33(60)51-25/h1-3,9-10,24-31,49,58H,4-8,11-22,43-45,47-48H2,(H2,46,59)(H,50,62)(H,51,60)(H,52,64)(H,53,66)(H,54,61)(H,55,67)(H,56,65)(H,57,63)(H,68,69)/t24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=[NH2])N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)N)CCCCN)C(=O)O
Number of atoms140
Net Charge0
Forcefieldmultiple
Molecule ID611328
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:23:04 (hh:mm:ss)

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