C46H73N11O14S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VFKF
FormulaC46H73N11O14S2
IUPAC InChI Key
IDDPSTMCBVISKB-SBRADYCNSA-N
IUPAC InChI
InChI=1S/C46H74N11O14S2/c1-3-4-22-70-45(68)30(2)71-40(63)16-15-36(58)50-20-24-72-73-25-21-51-37(59)17-23-69-29-49-18-9-8-13-33-42(65)55-32(14-10-19-52-46(47)48)41(64)53-28-38(60)54-35(27-39(61)62)44(67)57-34(43(66)56-33)26-31-11-6-5-7-12-31/h5-7,11-12,30,32-35,49,52H,3-4,8-10,13-29,47-48H2,1-2H3,(H,50,58)(H,51,59)(H,53,64)(H,54,60)(H,55,65)(H,56,66)(H,57,67)(H,61,62)/t30-,32-,33-,34+,35-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)[C@H](OC(=O)CCC(=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)C
Number of atoms146
Net Charge0
Forcefieldmultiple
Molecule ID2051259
Visibility Public
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Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:20:14 (hh:mm:ss)

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