Molecule Type | heteromolecule |
Residue Name (RNME) | 01CN |
Formula | C51H43N13O12S6 |
IUPAC InChI Key | SFKSSAXKFFOESK-VJDBLBFFSA-N |
IUPAC InChI | InChI=1S/C51H50N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,20,22,25,31,33,36,53-54,65-67H,10-17H2,1-4H3,(H2,52,68)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5+,53-19+/t20-,22?,25+,31+,33+,36+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C1[C@@H](O)C[C@H]2C3=[N]=C(CS3)C(=O)N[C@@H](CSC(=O)c3c(C)c4c(CO1)cccc4[nH]3)C1=[N]=C(CS1)C1=[N]=C(C(=C[C@H]1C1=[N]=C(CS1)C(=O)N[C@@H]([C@H](O)C)C(=O)N/C(=C/C)/C1=[N]=C(CS1)C(=O)N2)O)C1=[N]=C(CS1)C(=O)/[NH]=C(\C)/C(=O)N |
Number of atoms | 125 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 371393 |
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 | 0:29:45 (hh:mm:ss) |
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