| Molecule Type | heteromolecule |
| Residue Name (RNME) | 4GH1 |
| Formula | C65H85N13O30 |
| IUPAC InChI Key | MGMBOQJARKXIAL-BQOORXCRSA-N |
| IUPAC InChI | InChI=1S/C65H85N13O30/c1-28(2)19-36-55(96)69-34(64(105)106)15-17-47(83)68-39(22-48(84)85)54(95)66-29(3)53(94)76-43(26-52(92)93)63(104)78-18-4-5-45(78)62(103)75-42(25-51(90)91)58(99)70-35(65(107)108)14-16-46(82)67-37(20-30-6-10-32(80)11-7-30)56(97)73-40(23-49(86)87)60(101)72-38(21-31-8-12-33(81)13-9-31)57(98)77-44(27-79)61(102)74-41(24-50(88)89)59(100)71-36/h6-13,28-29,34-45,79-81H,4-5,14-27H2,1-3H3,(H,66,95)(H,67,82)(H,68,83)(H,69,96)(H,70,99)(H,71,100)(H,72,101)(H,73,97)(H,74,102)(H,75,103)(H,76,94)(H,77,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,105,106)(H,107,108)/t29-,34+,35+,36-,37+,38-,39-,40+,41-,42+,43-,44-,45+/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H]1NC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC(=O)O)CC(C)C)C(=O)O)CC(=O)O)C)CC(=O)O)C(=O)O)Cc1ccc(cc1)O |
| Number of atoms | 193 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 358316 |
| 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 | 3:52:24 (hh:mm:ss) |
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