Molecule Type | heteromolecule |
Residue Name (RNME) | DY2A |
Formula | C43H60N12O12S |
IUPAC InChI Key | JXPRANRKVSZCBR-UNTOJRABSA-N |
IUPAC InChI | InChI=1S/C43H61N12O12S/c1-20(2)10-27-38(62)52-29(12-24-15-44-19-47-24)39(63)51-28(11-23-14-45-26-9-7-6-8-25(23)26)41(65)55-35(21(3)4)43(67)48-22(5)36(60)54-31(17-56)37(61)46-16-33(57)49-32(18-68)42(66)53-30(13-34(58)59)40(64)50-27/h6-9,14,19-22,27-32,35,44-45,56,68H,10-13,15-18H2,1-5H3,(H,46,61)(H,48,67)(H,49,57)(H,50,64)(H,51,63)(H,52,62)(H,53,66)(H,54,60)(H,55,65)(H,58,59)/t22-,27-,28+,29-,30-,31-,32-,35+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@@H]1NC(=O)CNC(=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)CC(=O)O)CC(C)C)CC1=[N]=CNC1)Cc1c[nH]c2c1cccc2)C(C)C)C)CO |
Number of atoms | 128 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 309824 |
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 | 0:12:07 (hh:mm:ss) |
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