Molecule Type | heteromolecule |
Residue Name (RNME) | 07RV |
Formula | C17H22N4O8S |
IUPAC InChI Key | OAWORKDPTSAMBZ-QWHCGFSZSA-N |
IUPAC InChI | InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1 |
IUPAC Name | |
Common Name | L-gamma-Glutamyl-S-(4-nitrobenzyl)-D-cysteinylglycine |
Canonical SMILES (Daylight) | O=C(N[C@@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)[N+](=O)=[O-])CC[C@@H](C(=O)O)N |
Number of atoms | 52 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 25501 |
ChemSpider ID | 26330081 |
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 | 2:50:11 (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