Molecule Type | heteromolecule |
Residue Name (RNME) | FMJT |
Formula | C43H40N11O10 |
IUPAC InChI Key | WHPAXMKRPYRXTM-JAMAKNFTSA-N |
IUPAC InChI | InChI=1S/C43H45N11O10/c44-29-11-5-26(6-12-29)3-1-2-4-27-7-15-32(16-8-27)52(18-17-34(55)49-30-13-9-28(10-14-30)43(60)61)19-31-20-53(51-50-31)21-33-38(62-22-35(56)57)39(63-23-36(58)59)42(64-33)54-25-48-37-40(45)46-24-47-41(37)54/h1-16,24-25,33,38-39,42,51H,17-23,44-45H2,(H,49,55)(H,56,57)(H,58,59)(H,60,61)/b3-1+,4-2+/t33-,38-,39-,42-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CO[C@@H]1[C@@H](CN2NN=C(C2)CN(c2ccc(cc2)/C=C/C=C/c2ccc(cc2)N)CCC(=O)Nc2ccc(cc2)C(=[O-])O)O[C@H]([C@@H]1OCC(=O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O |
Number of atoms | 104 |
Net Charge | -3 |
Forcefield | multiple |
Molecule ID | 302608 |
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 | 0:28:07 (hh:mm:ss) |
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