Molecule Type | heteromolecule |
Residue Name (RNME) | BOXZ |
Formula | C105H110N10O10 |
IUPAC InChI Key | WMKHYZYMPOMGCF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C105H120N10O10/c1-11-31-106(32-12-1)51-61-116-96-76-87-72-89-79-101(121-66-56-111-41-21-6-22-42-111)91(81-100(89)120-65-55-110-39-19-5-20-40-110)74-93-83-105(125-70-60-115-49-29-10-30-50-115)95(85-104(93)124-69-59-114-47-27-9-28-48-114)75-94-84-102(122-67-57-112-43-23-7-24-44-112)92(82-103(94)123-68-58-113-45-25-8-26-46-113)73-90-80-98(118-63-53-108-35-15-3-16-36-108)88(78-99(90)119-64-54-109-37-17-4-18-38-109)71-86(96)77-97(87)117-62-52-107-33-13-2-14-34-107/h11-50,76-85H,1-10,51-75H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C(Oc1cc2Cc3cc(OCCN4C=CCC=C4)c(cc3OCCN3C=CCC=C3)Cc3cc(OCCN4C=CCC=C4)c(cc3OCCN3C=CCC=C3)Cc3c(cc(Cc4c(cc(Cc1cc2OCCN1C=CCC=C1)c(OCCN1C=CCC=C1)c4)OCCN1C=CCC=C1)c(OCCN1C=CCC=C1)c3)OCCN1C=CCC=C1)CN1C=CCC=C1 |
Number of atoms | 235 |
Net Charge | 10 |
Forcefield | multiple |
Molecule ID | 1741623 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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 | Completed |
Total Processing Time | 1:06:01 (hh:mm:ss) |
Access to this feature is currently restricted