Molecule Type | amino acid |
Residue Name (RNME) | YAZ4 |
Formula | C61H88N16O15 |
IUPAC InChI Key | AADLKVFXNQGYMN-HIVNGKOFSA-N |
IUPAC InChI | InChI=1S/C61H92N16O15/c1-39(78)69-16-3-10-45(69)54(80)71-18-4-12-47(71)56(82)72-19-7-14-49(72)58(84)77-36-43-32-52(77)61(87)75-22-6-13-48(75)57(83)73-20-8-15-50(73)59(85)76-35-42(31-51(76)60(86)74-21-5-11-46(74)55(81)70-17-2-9-44(70)53(62)79)91-37-40-33-67(65-63-40)23-25-88-27-29-90-30-28-89-26-24-68-34-41(38-92-43)64-66-68/h42-52,65-66H,2-38H2,1H3,(H2,62,79)/t42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C)N1CCC[C@H]1C(=O)N1C[C@H]2C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N)OCC1=NNN(C1)CCOCCOCCOCCN1CC(=NN1)CO2 |
Number of atoms | 180 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 302724 |
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 | 0:50:09 (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