Molecule Type | heteromolecule |
Residue Name (RNME) | USHA |
Formula | C45H72N15O11 |
IUPAC InChI Key | DWBIOLLQVBBYNG-OVALODHLSA-N |
IUPAC InChI | InChI=1S/C45H72N15O11/c1-2-10-28-37(64)58-33(21-25-22-52-27-12-4-3-11-26(25)27)42(69)60-35(24-62)44(71)55-30(14-6-8-19-47)40(67)59-34(23-61)43(70)56-31(15-9-20-51-45(49)50)39(66)57-32(16-17-36(48)63)41(68)54-29(38(65)53-28)13-5-7-18-46/h1,3-4,11-12,22,28-35,51-52,61-62H,5-10,13-21,23-24,49-50H2,46-47H3,(H2,48,63)(H,53,65)(H,54,68)(H,55,71)(H,56,70)(H,57,66)(H,58,64)(H,59,67)(H,60,69)/t28-,29+,30+,31+,32-,33+,34-,35-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3]CCCC[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=[NH2])N)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC#C)Cc1c[nH]c2c1cccc2)CO)CCCC[NH3] |
Number of atoms | 143 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 358467 |
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 | 0:39:51 (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