C41H66N8O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TLC5
FormulaC41H66N8O7
IUPAC InChI Key
BMGVGEOWFFJJOR-LBBUGJAGSA-N
IUPAC InChI
InChI=1S/C41H66N8O7/c1-26(2)23-32(37(51)45-31(41(55)56)20-12-14-22-43)48-40(54)35(27(3)4)49-39(53)34(25-29-17-9-6-10-18-29)47-38(52)33(24-28-15-7-5-8-16-28)46-36(50)30(44)19-11-13-21-42/h5-10,15-18,26-27,30-35H,11-14,19-25,44H2,1-4,42-43H3,(H,45,51)(H,46,50)(H,47,52)(H,48,54)(H,49,53)(H,55,56)/t30-,31-,32-,33-,34-,35-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3])CC(C)C)C(C)C)Cc1ccccc1)Cc1ccccc1)N
Number of atoms122
Net Charge2
Forcefieldmultiple
Molecule ID884536
Visibility Public
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Format

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Processing Information

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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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Data

Current Processing StateCompleted
Total Processing Time7:40:16 (hh:mm:ss)

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