Molecule Type | heteromolecule |
Residue Name (RNME) | UISO |
Formula | C29H31N11O9P |
IUPAC InChI Key | HPULQNQCXGMQQR-DCRAHPAHSA-N |
IUPAC InChI | InChI=1S/C29H34N11O9P/c30-11-14-1-7-17(8-2-14)39(29-37-25(42)18(26(43)38-29)15-3-5-16(31)6-4-15)10-9-33-27(44)21-20(41)22(49-50(45,46)47)28(48-21)40-13-36-19-23(32)34-12-35-24(19)40/h1-8,12-13,18,20-22,28,41-43H,9-11,31-32H2,30H3,(H,33,44)(H2,45,46,47)/t20-,21+,22+,28-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3+]Cc1ccc(cc1)N([C]1=[N]=C(O)[C@H](C(=[N]=1)O)c1ccc(cc1)N)CCNC(=O)[C@H]1O[C@H]([C@H]([C@@H]1O)OP(=O)([O-])[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N |
Number of atoms | 81 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 337977 |
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 | 6:43:48 (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