| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)N([C@@H](c2ccncc2)C(=O)NC(C)(C)C)C(=O)c3c(nc(s3)C)C)C |
| Molar mass | 450.20895 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5223 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.548524 |
| InChI | InChI=1/C25H30N4O2S/c1-15-12-16(2)14-20(13-15)29(24(31)22-17(3)27-18(4)32-22)21(19-8-10-26-11-9-19)23(30)28-25(5,6)7/h8-14,21H,1-7H3,(H,28,30)/t21-/m0/s1/f/h28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1728.699271 |
| Input SMILES | Cc1cc(C)cc(c1)N([C@H](C(=O)NC(C)(C)C)c1ccncc1)C(=O)c1sc(nc1C)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 424 |
| Standard InChI | InChI=1S/C25H30N4O2S/c1-15-12-16(2)14-20(13-15)29(24(31)22-17(3)27-18(4)32-22)21(19-8-10-26-11-9-19)23(30)28-25(5,6)7/h8-14,21H,1-7H3,(H,28,30)/t21-/m0/s1 |
| Total Energy | -1728.667579 |
| Entropy | 3.405568D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1728.666635 |
| Standard InChI Key | InChIKey=QCKFFQNCAGLXRU-NRFANRHFSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)N([C@@H]([C]2[CH][CH][N][CH][CH]2)C(=O)NC(C)(C)C)C(=O)c3sc(C)nc3C |
| SMILES | O=C([C@@H](N(C(=O)C1=[C]([N]=[C](S1)C)C)[C]1[CH][C]([CH][C]([CH]1)C)C)[C]1[CH][CH][N][CH][CH]1)NC(C)(C)C |
| Gibbs energy | -1728.768172 |
| Thermal correction to Energy | 0.580215 |
| Thermal correction to Enthalpy | 0.581159 |
| Thermal correction to Gibbs energy | 0.479622 |
