Molecule Type | heteromolecule |
Residue Name (RNME) | PUR7 |
Formula | C125H218O53 |
IUPAC InChI Key | KZZHNNJVYXRLMI-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C125H218O53/c126-73-37-1-3-39-75-145-109(128)147-77-41-5-7-43-79-149-111(130)151-81-45-9-11-47-83-153-113(132)155-85-49-13-15-51-87-157-115(134)159-89-53-17-19-55-91-161-117(136)163-93-57-21-23-59-95-165-119(138)167-97-61-25-27-63-99-169-121(140)171-101-65-29-31-67-103-173-123(142)175-105-69-33-35-71-107-177-125(144)178-108-72-36-34-70-106-176-124(143)174-104-68-32-30-66-102-172-122(141)170-100-64-28-26-62-98-168-120(139)166-96-60-24-22-58-94-164-118(137)162-92-56-20-18-54-90-160-116(135)158-88-52-16-14-50-86-156-114(133)154-84-48-12-10-46-82-152-112(131)150-80-44-8-6-42-78-148-110(129)146-76-40-4-2-38-74-127/h126-127H,1-108H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCOC(=O)OCCCCCCO |
Number of atoms | 396 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366378 |
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 | 12:16:01 (hh:mm:ss) |
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