Molecule Type | heteromolecule |
Residue Name (RNME) | GFCU |
Formula | C117H178N6O12 |
IUPAC InChI Key | ZPMIBVYMJQEKQX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C117H182N6O12/c1-7-13-19-25-31-37-43-49-55-61-83-126-110-90-100(91-111(127-84-62-56-50-44-38-32-26-20-14-8-2)114(110)130-87-65-59-53-47-41-35-29-23-17-11-5)116(124)134-108-79-71-104(72-80-108)122-94-102(118-120-122)96-132-106-75-67-98(68-76-106)89-99-69-77-107(78-70-99)133-97-103-95-123(121-119-103)105-73-81-109(82-74-105)135-117(125)101-92-112(128-85-63-57-51-45-39-33-27-21-15-9-3)115(131-88-66-60-54-48-42-36-30-24-18-12-6)113(93-101)129-86-64-58-52-46-40-34-28-22-16-10-4/h67-82,90-93,120-121H,7-66,83-89,94-97H2,1-6H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCOc1cc(cc(c1OCCCCCCCCCCCC)OCCCCCCCCCCCC)C(=O)Oc1ccc(cc1)N1NN=C(C1)COc1ccc(cc1)Cc1ccc(cc1)OCC1=NNN(C1)c1ccc(cc1)OC(=O)c1cc(OCCCCCCCCCCCC)c(c(c1)OCCCCCCCCCCCC)OCCCCCCCCCCCC |
Number of atoms | 313 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 230734 |
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 | 5:55:31 (hh:mm:ss) |
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