| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7VKE |
| Formula | C72H106N22O15 |
| IUPAC InChI Key | LQOJYUOJTYNPAN-IHGCONIOSA-N |
| IUPAC InChI | InChI=1S/C72H106N22O15/c1-37(2)28-50(61(100)84-36-58(98)99)89-66(105)53(31-42-35-83-46-21-13-11-19-44(42)46)92-69(108)59(38(3)4)94-70(109)60(39(5)6)93-68(107)51(29-40-16-8-7-9-17-40)90-65(104)52(30-41-34-82-45-20-12-10-18-43(41)45)91-63(102)48(23-15-27-81-72(78)79)86-64(103)49(24-25-55(74)95)88-62(101)47(22-14-26-80-71(76)77)87-67(106)54(32-56(75)96)85-57(97)33-73/h7-13,16-21,34-35,37-39,47-54,59-60,80-83H,14-15,22-33,36,73,76-79H2,1-6H3,(H2,74,95)(H2,75,96)(H,84,100)(H,85,97)(H,86,103)(H,87,106)(H,88,101)(H,89,105)(H,90,104)(H,91,102)(H,92,108)(H,93,107)(H,94,109)(H,98,99)/t47-,48-,49-,50-,51-,52-,53-,54-,59-,60-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)Cc1c[nH]c2c1cccc2)C(C)C)C(C)C)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCNC(=[NH2])N)CCC(=O)N)CCCNC(=[NH2])N)CC(=O)N |
| Number of atoms | 215 |
| Net Charge | 2 |
| Forcefield | multiple |
| Molecule ID | 701732 |
| 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 | 3:19:29 (hh:mm:ss) |
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