| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)c2nnn(n2)CC(=O)N(c3ccc(cc3)Cl)[C@@H](c4cccs4)C(=O)NCCC(C)C |
| Molar mass | 526.15539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02324 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.535891 |
| InChI | InChI=1/C25H27ClN6O3S/c1-16(2)12-13-27-25(34)23(21-5-4-14-36-21)32(19-9-7-18(26)8-10-19)22(33)15-31-29-24(28-30-31)20-11-6-17(3)35-20/h4-11,14,16,23H,12-13,15H2,1-3H3,(H,27,34)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2370.111727 |
| Input SMILES | CC(CCNC(=O)[C@@H](N(C(=O)Cn1nnc(n1)c1ccc(o1)C)c1ccc(cc1)Cl)c1cccs1)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H27ClN6O3S/c1-16(2)12-13-27-25(34)23(21-5-4-14-36-21)32(19-9-7-18(26)8-10-19)22(33)15-31-29-24(28-30-31)20-11-6-17(3)35-20/h4-11,14,16,23H,12-13,15H2,1-3H3,(H,27,34)/t23-/m0/s1 |
| Total Energy | -2370.078761 |
| Entropy | 3.604662D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2370.077817 |
| Standard InChI Key | InChIKey=RXHMZLCKRKHWPM-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC(C)CCNC(=O)[C@@H](N(C(=O)Cn1nnc(n1)c2oc(C)cc2)c3ccc(Cl)cc3)c4sccc4 |
| SMILES | CC(CCNC(=O)[C@@H](N(C(=O)Cn1nnc(n1)c1ccc(o1)C)c1ccc(cc1)Cl)c1cccs1)C |
| Gibbs energy | -2370.18529 |
| Thermal correction to Energy | 0.568856 |
| Thermal correction to Enthalpy | 0.569801 |
| Thermal correction to Gibbs energy | 0.462328 |
