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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | heteromolecule |
Residue Name (RNME) | WIAD |
Formula | C680 |
IUPAC InChI Key | JAQOUBFXWPBKBH-FRIAQCDISA-N |
IUPAC InChI | InChI=1S/C680H118/c1-73-43-77-47-81-51-85-55-89-59-93-63-97-67-101-71-103-69-99-65-95-61-91-57-87-53-83-49-79-45-75-5-3-7-107-109-13-15-115-117-21-23-123-125-29-31-131-133-37-39-139-140-40-38-134-132-32-30-126-124-24-22-118-116-16-14-110-108-8-4-6-76-46-80-50-84-54-88-58-92-62-96-66-100-70-104-72-102-68-98-64-94-60-90-56-86-52-82-48-78-44-74(2)106-10-12-112-114-18-20-120-122-26-28-128-130-34-36-136-138-42-41-137-135-35-33-129-127-27-25-121-119-19-17-113-111-11-9-105(73)171-143(77)207-147(81)211-151(85)215-155(89)219-159(93)223-163(97)227-167(101)231-169(103)229-165(99)225-161(95)221-157(91)217-153(87)213-149(83)209-145(79)205(141(75)107)233-175(109)177(115)239-241-183(117)185(123)247-249-191(125)193(131)255-257-199(133)201(139)263-264-202(140)200(134)258-256-194(132)192(126)250-248-186(124)184(118)242-240-178(116)176(110)234-206(142(76)108)146(80)210-150(84)214-154(88)218-158(92)222-162(96)226-166(100)230-170(104)232-168(102)228-164(98)224-160(94)220-156(90)216-152(86)212-148(82)208-14 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H]1C=C2C=C3Cc4cc5cc6Cc7cc8Cc9cc%10cc%11cc%12cc%13cc%14cc%15cc%16cccc%17c%16c%16c%15c%15c%14c%14c%13c%13c%12c%12c%11c%11c%10c%10c9c9c8c8c7c7c6c6c5c5c4c4[C@H]3c3c2c2=C1CC=c1c2c2c3c3c4c4c5c5c6c6c7c7c8c8c9c9c%10c%10[C@H]%11c%11c%12c%12c%13c%13c%14c%14c%15c%15c%16c%16c%17ccc%17[C@H]%16c%16c%15c%15c%14c%14c%13c%13[C@H]%12c%12c%11c%11c%10c%10c9c9c8[C@@H]8c7c7[C@H]6c6c5c5c4c4c3c3c2c2c1C=CC1=C%18CC=c%19c%20[C@H]%18c%18c([C@@H]21)c3c1c4c2c5c3c6c4c7c5c8c6c9c7c%10c8c%11c9c%12c%10c%13c%11c%14c%12c%15c%13c%16c%14c%17ccc%15c%14c%14c%13c%13c%12c%12c%11c%11c%10c%10c9c9c8c8c7c7c6c6c5c5c4c4c3c3c2c2c1c%18c1c%20c%16c%17c%19ccc%18c%17c%17c%19c%16c%16c1c2c1c3c2c4c3c5c4c6c5c7c6c8c7c9c8c%10c9c%11c%10c%12c%11c%13c%12c%14c%13c%15C=CC%14=c%15c%20C%21=C([C@H]%12c%12c%11c%11c%10c%10c9c9c8c8c7c7c6c6c5c5c4c4c3c3c2c2c1c%16c1c%19c%16c%19c%17c%17=C%22[C@H](C=Cc%18%17)C%17=c%18c%23[C@@H]%22C%19=C%19[C@@H]%22c%16c%16c1c2c1c3[C@H]2c4c3c5[C@H]4c6c5c7c6c8c7c9c8c%10c9c%11c%10c%12[C@@H]%21c%11c%12c%10c%10c9c9c8c8c7c7c6c6c5 |
Number of atoms | 680 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 314780 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.