Molecule Type | heteromolecule |
Residue Name (RNME) | K1SD |
Formula | C75H23NO5 |
IUPAC InChI Key | QNHASVHTRXIRLW-HGOQUGJYSA-N |
IUPAC InChI | InChI=1S/C75H51NO5/c1-3-77-9-78-10-79-11-80-12-81-14-6-4-13(5-7-14)73-75-71-65-59-49-37-29-21-17-15-16-19-23(21)31(37)41-35-27(19)28-20(16)24-22-18(15)26-25(17)33-39(29)47-53-43(33)44-34(26)40-30(22)38-32(24)42-36(28)46-45(35)57(51(41)59)67(71)68-58(46)52(42)60-50(38)56-48(40)54(44)62-61(53)69(63(65)55(47)49)74(75,8-76(73)2)70(62)64(56)66(60)72(68)75/h4-7,15-17,19-21,23-25,27-29,31-33,35-37,39,41-42,45-46,52,56,58,68,72-73H,3,8-12H2,1-2H3/t15-,16+,17-,19+,20-,21-,23+,24-,25+,27-,28+,29-,31+,32-,33-,35+,36-,37-,39+,41-,42+,45-,46+,52+,56+,58-,68+,72+,73+,74+,75-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOCOCOCOCOc1ccc(cc1)[C@H]1N(C)C[C@]23[C@@]41c1c5=C6[C@@H]7c8c1c1c4c4c9c%10c%11c4c2c2c4c3c5c3c6c5c6c7c7c8c8c1c9c1c8c8c7c7c6[C@H]6c5c5c3c4c3c4[C@@H]2[C@@H]%11c2c9c%10c1c1c9[C@@H]9[C@H](c42)c(c53)c6c9c7c81 |
Number of atoms | 104 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248052 |
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 | 0:13:54 (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