Molecule Type | heteromolecule |
Residue Name (RNME) | FA3P |
Formula | C64H124N10O43 |
IUPAC InChI Key | LHCLZINSACFTMJ-GSLZOVNOSA-N |
IUPAC InChI | InChI=1S/C64H124N10O43/c1-13(85)73-33-45(97)54(24(12-84)107-63(33)116-51-21(9-81)105-57(31(71)42(51)94)109-46-16(4-76)99-55(98)25(65)37(46)89)115-62-30(70)41(93)50(20(8-80)104-62)112-59-27(67)38(90)48(18(6-78)101-59)111-58-28(68)39(91)49(19(7-79)102-58)113-60-32(72)43(95)52(22(10-82)106-60)117-64-34(74-14(2)86)44(96)53(23(11-83)108-64)114-61-29(69)40(92)47(17(5-77)103-61)110-56-26(66)36(88)35(87)15(3-75)100-56/h13-64,73-98H,3-12,68-71H2,1-2,65-67,72H3/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N[C@@H](O)C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)N)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)[NH3+])O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N[C@@H](O)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1[NH3+])O)O)O)[NH3+] |
Number of atoms | 241 |
Net Charge | 4 |
Forcefield | multiple |
Molecule ID | 302821 |
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 | 1:10:11 (hh:mm:ss) |
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