Molecule Type | heteromolecule |
Residue Name (RNME) | 9Y5A |
Formula | C49H58N10O11S |
IUPAC InChI Key | QQUFLLVNMFRGNY-OAKHNGAUSA-N |
IUPAC InChI | InChI=1S/C49H59N10O11S/c50-49(51)52-21-7-12-34-42(64)54-36(23-29-10-5-2-6-11-29)46(68)59-40(27-71)48(70)57-38(25-31-15-19-33(61)20-16-31)45(67)58-39(26-41(62)63)47(69)56-37(24-30-13-17-32(60)18-14-30)44(66)55-35(43(65)53-34)22-28-8-3-1-4-9-28/h1-6,8-11,13-20,34-40,52,60-61,71H,7,12,21-27,50-51H2,(H,53,65)(H,54,64)(H,55,66)(H,56,69)(H,57,70)(H,58,67)(H,59,68)(H,62,63)/t34-,35-,36-,37-,38-,39-,40-/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](NC1=O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1 |
Number of atoms | 129 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310044 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 | 0:10:11 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted