Click table to toggle details.
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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | 91SQ |
Formula | 2C160H162C154H157C6H5 |
IUPAC InChI Key | PCMQICIHIAXIOI-QKIZGLEQSA-N |
IUPAC InChI | InChI=1S/2C160H162.C154H164.C6H10/c2*1-122(124-64-24-3-25-65-124)104-144(126-68-28-5-29-69-126)106-146(128-72-32-7-33-73-128)108-148(130-76-36-9-37-77-130)110-150(132-80-40-11-41-81-132)112-152(134-84-44-13-45-85-134)114-154(136-88-48-15-49-89-136)116-156(138-92-52-17-53-93-138)118-158(140-96-56-19-57-97-140)120-160(142-100-60-21-61-101-142)121-159(141-98-58-20-59-99-141)119-157(139-94-54-18-55-95-139)117-155(137-90-50-16-51-91-137)115-153(135-86-46-14-47-87-135)113-151(133-82-42-12-43-83-133)111-149(131-78-38-10-39-79-131)109-147(129-74-34-8-35-75-129)107-145(127-70-30-6-31-71-127)105-143(125-66-26-4-27-67-125)103-102-123-62-22-2-23-63-123;1-118(120-62-23-3-24-63-120)102-141(124-70-31-7-32-71-124)106-145(128-78-39-11-40-79-128)110-148(131-84-45-14-46-85-131)112-150(133-88-49-16-50-89-133)114-152(135-92-53-18-54-93-135)116-154(137-96-57-20-58-97-137)117-153(136-94-55-19-56-95-136)115-151(134-90-51-17-52-91-134)113-149(132-86-47-15-48-87-132)111-147(130-82-43-13-44-83-130)108-143(126-74-35-9-36-75-126)104-139(122-66-27-5-28-67-122)99-59-98-138(121-64-25-4-26-65-121)103-142(125-72-33-8-34-73-125)107-146(129-80-41-12-42-81-129)109-144(127-76-37-10-38-77-127)105-140(123-68-29-6-30-69-123)101-100-119-60-21-2-22-61-119;1-3-5-6-4-2/h2*2-101,122,143-160H,102-121H2,1H3;2-11,13-40,43-58,60-79,82-97,118,129,138-154H,12,41-42,59,80-81,98-117H2,1H3;3-6H,1-2H3/b;;;5-3-,6-4-/t2*122-,143+,144-,145-,146-,147+,148-,149-,150-,151+,152-,153+,154-,155+,156-,157-,158-,159+,160-;118-,138-,139+,140+,141-,142+,143-,144-,145-,146-,147+,148-,149+,150-,151+,152-,153+,154-;/m111./s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1.C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1.C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCC[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@@H](C1CCCCC1)C[C@H](c1ccccc1)C[C@@H](c1ccccc1)CCc1ccccc1.C/C=C\C=C/C |
Number of atoms | 966 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1156714 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.