Molecule Type | heteromolecule |
Residue Name (RNME) | 6VYG |
Formula | C60H95N19O12 |
IUPAC InChI Key | XJOJFBIKADKHQZ-UQUJVBERSA-N |
IUPAC InChI | InChI=1S/C60H98N19O12/c1-33(2)27-43(74-54(86)46(30-39-31-67-32-70-39)77-57(89)48(36(6)80)79-50(82)40(62)21-15-25-68-59(63)64)55(87)78-47(34(3)4)56(88)76-45(29-38-19-11-8-12-20-38)53(85)75-44(28-37-17-9-7-10-18-37)52(84)71-35(5)49(81)72-41(23-16-26-69-60(65)66)51(83)73-42(58(90)91)22-13-14-24-61/h7-12,17-20,32-36,40-48,67-69,80H,13-16,21-31,61-66H2,1-6H3,(H,71,84)(H,72,81)(H,73,83)(H,74,86)(H,75,85)(H,76,88)(H,77,89)(H,78,87)(H,79,82)(H,90,91)/t35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | NCCCC[C@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](CCCNC(=[NH2])N)N)CC1=[N]=CNC1)CC(C)C)Cc1ccccc1)Cc1ccccc1)C)CCCNC(=[NH2])N |
Number of atoms | 186 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 367062 |
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 | 1:14:11 (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