C46H77N15O12S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8BUZ
FormulaC46H77N15O12S2
IUPAC InChI Key
KGJQXDWMYULBOT-AGQURRGHSA-N
IUPAC InChI
InChI=1S/C46H78N15O12S2/c1-25(2)19-31-41(68)55-29(14-7-9-17-48)40(67)61-35(45(72)73)24-75-74-23-27(49)37(64)57-32(20-26-11-4-3-5-12-26)42(69)56-30(15-10-18-53-46(51)52)38(65)54-28(13-6-8-16-47)39(66)60-34(22-62)44(71)59-33(21-36(50)63)43(70)58-31/h3-5,11-12,25,27-35,53,62H,6-10,13-24,47-49,51-52H2,1-2H3,(H2,50,63)(H,54,65)(H,55,68)(H,56,69)(H,57,64)(H,58,70)(H,59,71)(H,60,66)(H,61,67)(H,72,73)/t27-,28-,29-,30-,31-,32-,33-,34-,35-/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)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CC(=O)N)CC(C)C)CCCCN)C(=O)O
Number of atoms152
Net Charge0
Forcefieldmultiple
Molecule ID611329
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:28:05 (hh:mm:ss)

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