Molecule Type | heteromolecule |
Residue Name (RNME) | JA2B |
Formula | C102H156Cl50 |
IUPAC InChI Key | CDQCAKOTYMUUMH-STWCWSKCSA-N |
IUPAC InChI | InChI=1S/C102H156Cl50/c1-3-54(104)5-56(106)7-58(108)9-60(110)11-62(112)13-64(114)15-66(116)17-68(118)19-70(120)21-72(122)23-74(124)25-76(126)27-78(128)29-80(130)31-82(132)33-84(134)35-86(136)37-88(138)39-90(140)41-92(142)43-94(144)45-96(146)47-98(148)49-100(150)51-102(152)52-101(151)50-99(149)48-97(147)46-95(145)44-93(143)42-91(141)40-89(139)38-87(137)36-85(135)34-83(133)32-81(131)30-79(129)28-77(127)26-75(125)24-73(123)22-71(121)20-69(119)18-67(117)16-65(115)14-63(113)12-61(111)10-59(109)8-57(107)6-55(105)4-53(2)103/h53-102H,3-52H2,1-2H3/t53-,54+,55-,56+,57-,58+,59-,60+,61-,62+,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-,78+,79-,80+,81-,82+,83-,84+,85-,86+,87-,88+,89-,90+,91-,92+,93-,94+,95-,96+,97-,98+,99-,100+,101-,102+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)C[C@H](Cl)CC |
Number of atoms | 308 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 331846 |
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 | 3:52:17 (hh:mm:ss) |
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