Molecule Type | heteromolecule |
Residue Name (RNME) | OXAO |
Formula | C141H284 |
IUPAC InChI Key | SJBQGCVQTQJOFL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C141H284/c1-107(2,3)73-109(7,8)75-111(11,12)77-113(15,16)79-115(19,20)81-117(23,24)83-119(27,28)85-121(31,32)87-123(35,36)89-125(39,40)91-127(43,44)93-129(47,48)95-131(51,52)97-133(55,56)99-135(59,60)101-137(63,64)103-139(67,68)105-141(71,72)106-140(69,70)104-138(65,66)102-136(61,62)100-134(57,58)98-132(53,54)96-130(49,50)94-128(45,46)92-126(41,42)90-124(37,38)88-122(33,34)86-120(29,30)84-118(25,26)82-116(21,22)80-114(17,18)78-112(13,14)76-110(9,10)74-108(4,5)6/h73-106H2,1-72H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C |
Number of atoms | 425 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 21445 |
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 | 10:48:03 (hh:mm:ss) |
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