Molecule Type | heteromolecule |
Residue Name (RNME) | DP28 |
Formula | C45H74N9O14 |
IUPAC InChI Key | UIGLVVPICCWQID-WOKVPUGTSA-N |
IUPAC InChI | InChI=1S/C45H75N9O14/c1-8-25(6)37(54-43(65)32(20-24(4)5)53-42(64)34(22-36(58)59)51-39(61)29(47)16-17-35(56)57)44(66)48-26(7)38(60)50-33(21-27-12-14-28(55)15-13-27)41(63)52-31(19-23(2)3)40(62)49-30(45(67)68)11-9-10-18-46/h12-15,23-26,29-34,37,55H,8-11,16-22H2,1-7,46-47H3,(H,48,66)(H,49,62)(H,50,60)(H,51,61)(H,52,63)(H,53,64)(H,54,65)(H,56,57)(H,58,59)(H,67,68)/t25-,26-,29-,30-,31-,32-,33-,34-,37-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=[O-])O)[NH3+])CC(=O)O)CC(C)C)C)Cc1ccc(cc1)O)CC(C)C |
Number of atoms | 142 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 249533 |
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 | 0:33:10 (hh:mm:ss) |
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