Molecule Type | heteromolecule |
Residue Name (RNME) | 0PX |
Formula | C34H51N5O5 |
IUPAC InChI Key | IRACCMUHZKPHGN-ZXZKKCMOSA-N |
IUPAC InChI | InChI=1S/C34H52N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t23?,24-,27-,28-,29-/m0/s1 |
IUPAC Name | |
Common Name | N~1~-{(2S,3S,5S)-1-Cyclohexyl-5-[(2,2-dimethylpropyl)carbamoyl]-3-hydroxy-6-methyl-2-heptanyl-N~2~-(2-quinolinylcarbonyl)-L-aspartamide |
Canonical SMILES (Daylight) | NC(=O)C[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCC(C)(C)C)C(C)C)O)CC1CCCCC1)NC(=O)C1=[N]=C2[C@@H](C=C1)C=CC=C2 |
Number of atoms | 95 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 14913 |
ChemSpider ID | 26325282 |
PDB hetId | 0PX |
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 | 0:18:28 (hh:mm:ss) |
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