Molecule Type | heteromolecule |
Residue Name (RNME) | 8HAU |
Formula | C61H72N12O15S |
IUPAC InChI Key | DHTWBGMXGISHIO-YKPIBRNVSA-N |
IUPAC InChI | InChI=1S/C61H73N12O15S/c62-61(63)64-25-7-12-42-52(80)66-44(27-35-10-5-2-6-11-35)54(82)67-45(28-36-13-19-39(75)20-14-36)55(83)68-46(29-37-15-21-40(76)22-16-37)56(84)71-48(31-51(78)79)58(86)69-47(30-38-17-23-41(77)24-18-38)57(85)73-50(33-89)60(88)72-49(32-74)59(87)70-43(53(81)65-42)26-34-8-3-1-4-9-34/h1-6,8-11,13-24,42-50,64,74-77,89H,7,12,25-33,62-63H2,(H,65,81)(H,66,80)(H,67,82)(H,68,83)(H,69,86)(H,70,87)(H,71,84)(H,72,88)(H,73,85)(H,78,79)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O |
Number of atoms | 161 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309758 |
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 | 0:26:13 (hh:mm:ss) |
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