Molecule Type | heteromolecule |
Residue Name (RNME) | T0L2 |
Formula | C174H248O20 |
IUPAC InChI Key | QDRRFSALODGVAO-WRUGOCQOSA-N |
IUPAC InChI | InChI=1S/C174H248O20/c1-33-55-67-125(45-13)115-185-165-106-137(156(176-24)95-136(165)66-44-12)77-87-147-97-158(178-26)139(108-167(147)187-117-127(47-15)69-57-35-3)79-89-149-99-160(180-28)141(110-169(149)189-119-129(49-17)71-59-37-5)81-91-151-101-162(182-30)143(112-171(151)191-121-131(51-19)73-61-39-7)83-93-153-103-164(184-32)145(114-173(153)193-123-133(53-21)75-63-41-9)85-94-154-104-163(183-31)144(113-174(154)194-124-134(54-22)76-64-42-10)84-92-152-102-161(181-29)142(111-172(152)192-122-132(52-20)74-62-40-8)82-90-150-100-159(179-27)140(109-170(150)190-120-130(50-18)72-60-38-6)80-88-148-98-157(177-25)138(107-168(148)188-118-128(48-16)70-58-36-4)78-86-146-96-155(175-23)135(65-43-11)105-166(146)186-116-126(46-14)68-56-34-2/h43-44,65-66,77-114,125-134H,33-42,45-64,67-76,115-124H2,1-32H3/b65-43+,66-44+,86-78+,87-77+,88-80+,89-79+,90-82+,91-81+,92-84+,93-83+,94-85+/t125-,126-,127-,128-,129-,130-,131-,132-,133-,134-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCC[C@@H](COc1cc(/C=C/c2cc(OC)c(cc2OC[C@H](CCCC)CC)/C=C/c2cc(OC)c(cc2OC[C@H](CCCC)CC)/C=C/c2cc(OC)c(cc2OC[C@H](CCCC)CC)/C=C/c2cc(OC)c(cc2OC[C@H](CCCC)CC)/C=C/C)c(cc1/C=C/c1cc(OC[C@H](CCCC)CC)c(cc1OC)/C=C/c1cc(OC[C@H](CCCC)CC)c(cc1OC)/C=C/c1cc(OC[C@H](CCCC)CC)c(cc1OC)/C=C/c1cc(OC[C@H](CCCC)CC)c(cc1OC)/C=C/c1cc(OC[C@H](CCCC)CC)c(cc1OC)/C=C/C)OC)CC |
Number of atoms | 442 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 224306 |
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 | 16:59:15 (hh:mm:ss) |
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