Molecule Type | heteromolecule |
Residue Name (RNME) | VVHV |
Formula | C40H58ClN7O7S |
IUPAC InChI Key | UHMUJPOQSCRYPS-WXTKOERCSA-N |
IUPAC InChI | InChI=1S/C40H59ClN7O7S/c1-27-33-35(36(37(52)42-28-17-18-28)56-40(33)44-39(34(27)41)54-26-32(51)47-21-19-46(2)20-22-47)43-31(50)16-12-10-8-6-7-9-11-15-30(49)29-25-55-45-38(29)53-24-14-13-23-48(3,4)5/h28-29,33,46H,6-12,15-26H2,1-5H3,(H,42,52)(H,43,50)/t29-,33?/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(NC1=C(SC2=[N]=C(C(=C([C@@H]12)C)Cl)OCC(=O)N1CC[N@H+](CC1)C)C(=O)NC1CC1)CCCCCCCCCC(=O)[C@@H]1CON=C1OCC#CC[N+](C)(C)C |
Number of atoms | 114 |
Net Charge | 2 |
Forcefield | multiple |
Molecule ID | 26580 |
Visibility | Public |
Molecule Tags | alkyne |
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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 | 0:30:31 (hh:mm:ss) |
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