Molecule Type | heteromolecule |
Residue Name (RNME) | GN3G |
Formula | C32H36N9O5S |
IUPAC InChI Key | DITIHDGHMBINKL-JWZJSYBCSA-N |
IUPAC InChI | InChI=1S/C32H37N9O5S/c1-40(23-12-8-21(9-13-23)5-3-2-4-20-6-10-22(33)11-7-20)15-14-35-32(47)36-16-24-27(44)28(45-17-25(42)43)31(46-24)41-19-39-26-29(34)37-18-38-30(26)41/h2-13,18-19,24,27-28,31,44H,14-17,33-34H2,1H3,(H,42,43)(H2,35,36,47)/b4-2+,5-3+/t24-,27+,28-,31-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CO[C@@H]1[C@@H](O)[C@H](O[C@H]1N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)CNC(=S)NCCN(c1ccc(cc1)/C=C/C=C/c1ccc(cc1)N)C)O |
Number of atoms | 83 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 336069 |
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 | 0:14:08 (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