Molecule Type | heteromolecule |
Residue Name (RNME) | G89G |
Formula | C55H60O40P10 |
IUPAC InChI Key | FPLMIEZUKKBEQP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C55H80O40P10/c56-96(57,58)11-1-86-46-26-37-22-39-29-51(91-6-16-101(71,72)73)41(31-50(39)90-5-15-100(68,69)70)24-43-33-55(95-10-20-105(83,84)85)45(35-54(43)94-9-19-104(80,81)82)25-44-34-52(92-7-17-102(74,75)76)42(32-53(44)93-8-18-103(77,78)79)23-40-30-48(88-3-13-98(62,63)64)38(28-49(40)89-4-14-99(65,66)67)21-36(46)27-47(37)87-2-12-97(59,60)61/h26-35H,1-25H2,(H2,56,57,58)(H2,59,60,61)(H2,62,63,64)(H2,65,66,67)(H2,68,69,70)(H2,71,72,73)(H2,74,75,76)(H2,77,78,79)(H2,80,81,82)(H2,83,84,85) |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OP(=O)(CCOc1cc2Cc3cc(OCCP(=O)(O)O)c(cc3OCCP(=O)(O)O)Cc3cc(OCCP(=O)(O)O)c(cc3OCCP(=O)(O)O)Cc3c(cc(Cc4c(cc(Cc1cc2OCCP(=O)(O)O)c(OCCP(=O)(O)O)c4)OCCP(=O)(O)O)c(OCCP(=O)(O)O)c3)OCCP(=O)(O)O)O |
Number of atoms | 165 |
Net Charge | -20 |
Forcefield | multiple |
Molecule ID | 726412 |
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 | 0:48:03 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted