Molecule Type | heteromolecule |
Residue Name (RNME) | GZJW |
Formula | C141H151N9S9 |
IUPAC InChI Key | LMIGUDLLEBCGMJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C141H151N9S9/c1-7-13-19-25-31-43-53-103(54-44-32-26-20-14-8-2)148-118-89-97(95-49-39-37-40-50-95)59-65-106(118)107-66-60-98(90-119(107)148)125-78-84-132(152-125)114-73-74-115(139-138(114)144-158-145-139)133-86-80-127(154-133)101-63-69-110-111-70-64-102(94-123(111)150(122(110)93-101)105(57-47-35-29-23-17-11-5)58-48-36-30-24-18-12-6)129-82-88-135(156-129)117-76-75-116(140-141(117)147-159-146-140)134-87-81-128(155-134)100-62-68-109-108-67-61-99(91-120(108)149(121(109)92-100)104(55-45-33-27-21-15-9-3)56-46-34-28-22-16-10-4)126-79-85-131(153-126)113-72-71-112(136-137(113)143-157-142-136)130-83-77-124(151-130)96-51-41-38-42-52-96/h37-42,49-52,59-94,103-105H,7-36,43-48,53-58H2,1-6H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCC(n1c2cc(ccc2c2c1cc(cc2)c1sc(cc1)c1ccc(c2c1nsn2)c1sc(cc1)c1ccc2c(c1)n(C(CCCCCCCC)CCCCCCCC)c1c2ccc(c1)c1sc(cc1)c1ccc(c2c1nsn2)c1sc(cc1)c1ccc2c(n(C(CCCCCCCC)CCCCCCCC)c3cc(c4ccccc4)ccc23)c1)c1sc(cc1)c1ccc(c2c1nsn2)c1sc(cc1)c1ccccc1)CCCCCCCC |
Number of atoms | 310 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310562 |
Visibility | Public |
Molecule Tags |
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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: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 7:43:25 (hh:mm:ss) |
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