Molecule Type | heteromolecule |
Residue Name (RNME) | 7VMY |
Formula | C38H50N10O13S |
IUPAC InChI Key | TTXQBIRTYVCUDR-RMIXPHLWSA-N |
IUPAC InChI | InChI=1S/C38H51N10O13S/c39-38(40)41-12-4-7-22-31(55)43-23(13-19-5-2-1-3-6-19)33(57)47-27(17-49)36(60)48-28(18-62)37(61)46-26(16-30(53)54)35(59)45-25(15-29(51)52)34(58)44-24(32(56)42-22)14-20-8-10-21(50)11-9-20/h1-3,5-6,8-11,22-28,41,49-50,62H,4,7,12-18,39-40H2,(H,42,56)(H,43,55)(H,44,58)(H,45,59)(H,46,61)(H,47,57)(H,48,60)(H,51,52)(H,53,54)/t22-,23-,24-,25-,26-,27-,28-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | SC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccc(cc1)O)CC(=O)O)CC(=O)O |
Number of atoms | 112 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 310070 |
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 | 0:10:03 (hh:mm:ss) |
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