Molecule Type | heteromolecule |
Residue Name (RNME) | XGMN |
Formula | C44H28N4O12S4 |
IUPAC InChI Key | HKJDAVULMKMBTG-XXHOWPKRSA-N |
IUPAC InChI | InChI=1S/C44H40N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-60H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38?,44-39-,44-40? |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OS(c1ccc(cc1)/C/1=c/2ccc([nH]2)/C(=c2/cc/c(=C(/c3[nH]/c(=C(c4[nH]c1cc4)/c1ccc(cc1)S(O)(O)O)/cc3)c1ccc(cc1)S(O)(O)O)/[nH]2)/c1ccc(cc1)S(O)(O)O)(O)O |
Number of atoms | 92 |
Net Charge | -2 |
Forcefield | multiple |
Molecule ID | 36558 |
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 | 6:08:36 (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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