C60H60N10O26S6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5YMM
FormulaC60H60N10O26S6
IUPAC InChI Key
XKHSVQMGJXPTGU-JEDGRRCBSA-N
IUPAC InChI
InChI=1S/C60H60N10O26S6/c1-23(51(85)69-29(59(93)94)19-49(81)82)63-53(87)27(17-47(77)78)67-55(89)25(15-45(73)74)65-43(71)21-61-57(91)41-13-11-39(101-41)37-9-7-35(99-37)33-5-3-31(97-33)32-4-6-34(98-32)36-8-10-38(100-36)40-12-14-42(102-40)58(92)62-22-44(72)66-26(16-46(75)76)56(90)68-28(18-48(79)80)54(88)64-24(2)52(86)70-30(60(95)96)20-50(83)84/h3-14,23-30H,15-22H2,1-2H3,(H,61,91)(H,62,92)(H,63,87)(H,64,88)(H,65,71)(H,66,72)(H,67,89)(H,68,90)(H,69,85)(H,70,86)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,93,94)(H,95,96)/t23-,24-,25-,26-,27-,28-,29-,30-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O)CNC(=O)C1=CC=[C-](S1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)c1ccc(s1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)C)CC(=O)O)CC(=O)O
Number of atoms162
Net Charge0
Forcefieldmultiple
Molecule ID351185
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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:46:04 (hh:mm:ss)

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