Molecule Type | heteromolecule |
Residue Name (RNME) | EDSB |
Formula | C35H43N4O6S2 |
IUPAC InChI Key | PUAMSRNMOYQVOM-ZAFRDFEUSA-N |
IUPAC InChI | InChI=1S/C35H46N4O6S2/c1-17-22(8-10-31(40)41)28(36-25(17)14-27-20(4)33(21(5)47-7)35(45)38-27)16-29-23(9-11-32(42)43)18(2)26(37-29)15-30-24(12-13-46-6)19(3)34(44)39-30/h15,21,27,36-37H,8-14,16H2,1-7H3,(H,38,45)(H,39,44)(H,40,41)(H,42,43)/b30-15-/t21-,27-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CSCCC1=C(C)C(=O)N/C/1=C\c1[nH]c(c(c1C)CCC(=O)O)Cc1[nH]c(c(c1CCC(=O)O)C)C[C@H]1NC(=O)C(=C1C)[C@H](SC)C |
Number of atoms | 90 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 1671228 |
Visibility | Public |
Molecule Tags |
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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 | 1:25:56 (hh:mm:ss) |
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