Molecule Type | heteromolecule |
Residue Name (RNME) | T90Y |
Formula | C80H88N16O16 |
IUPAC InChI Key | GCPCSUUJHRBOFP-XIEDFJFESA-N |
IUPAC InChI | InChI=1S/C80H88N16O16/c1-29-41-13-43-30(2)45-15-47-32(4)48-16-46-31(3)44-14-42(29)58-26-60(44)108-68-20-52(92-76(100)36(8)84)54(94-78(102)38(10)86)22-70(68)110-62(46)28-64(48)112-72-24-56(96-80(104)40(12)88)55(95-79(103)39(11)87)23-71(72)111-63(47)27-61(45)109-69-21-53(93-77(101)37(9)85)51(91-75(99)35(7)83)19-67(69)107-59(43)25-57(41)105-65-17-49(89-73(97)33(5)81)50(18-66(65)106-58)90-74(98)34(6)82/h13-40H,81-88H2,1-12H3,(H,89,97)(H,90,98)(H,91,99)(H,92,100)(H,93,101)(H,94,102)(H,95,103)(H,96,104)/t29-,30+,31-,32+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H]1[C-]2=[C-]3[CH-]=[C-]4[C-](=[CH-]2)[C@H](C)[C-]2=[CH-][C-]5=[C-]([CH-]=[C-]2O[C-]2=[CH-][C-](=[C-]([CH-]=[C-]2O4)[NH-]C(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C)O[C-]2=[CH-][C-](=[C-]([CH-]=[C-]2O[C-]2=[CH-][C-]4=[C-]([C@@H]([C-]6=[C-]([CH-]=[C-]([C-]1=[CH-]6)O[C-]1=[CH-][C-](=[C-]([CH-]=[C-]1O3)[NH-]C(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C)O[C-]1=[CH-][C-](=[C-]([CH-]=[C-]1O4)[NH-]C(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C)C)[CH-]=[C-]2[C@H]5C)NC(=O)[C@@H](N)C)[NH-]C(=O)[C@@H](N)C |
Number of atoms | 200 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 365522 |
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 | 1:46:11 (hh:mm:ss) |
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