Molecule Type | heteromolecule |
Residue Name (RNME) | 8MQN |
Formula | C24H23O9S3 |
IUPAC InChI Key | TTXHLBRLOCKOKF-DYESRHJHSA-N |
IUPAC InChI | InChI=1S/C24H32O9S3/c1-17(19-6-12-23(13-7-19)35(28,29)30)16-21(20-8-14-24(15-9-20)36(31,32)33)5-2-18-3-10-22(11-4-18)34(25,26)27/h3-4,6-15,17,21,25-33H,2,5,16H2,1H3/t17-,21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | C[C@@H](c1ccc(cc1)S(O)(O)[O-])C[C@H](c1ccc(cc1)S(O)(O)[O-])CCc1ccc(cc1)S(O)(O)[O-] |
Number of atoms | 59 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 611943 |
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 | 0:04:21 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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