| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2S[C@H](C)C(=O)Nc3cc(ccc3OC)C)c4ccncc4 |
| Molar mass | 459.1729 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51494 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.497851 |
| InChI | InChI=1/C25H25N5O2S/c1-16-5-8-20(9-6-16)30-23(19-11-13-26-14-12-19)28-29-25(30)33-18(3)24(31)27-21-15-17(2)7-10-22(21)32-4/h5-15,18H,1-4H3,(H,27,31)/t18-/m1/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1780.244742 |
| Input SMILES | COc1ccc(cc1NC(=O)[C@H](Sc1nnc(n1c1ccc(cc1)C)c1ccncc1)C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C25H25N5O2S/c1-16-5-8-20(9-6-16)30-23(19-11-13-26-14-12-19)28-29-25(30)33-18(3)24(31)27-21-15-17(2)7-10-22(21)32-4/h5-15,18H,1-4H3,(H,27,31)/t18-/m1/s1 |
| Total Energy | -1780.215208 |
| Entropy | 3.317894D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1780.214264 |
| Standard InChI Key | InChIKey=BGYLNASLRGQAIY-GOSISDBHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](C)[CH][C]1NC(=O)[C@@H](C)S[C]2[N][N][C]([C]3[CH][CH][N][CH][CH]3)N2[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1NC(=O)[C@H](S[C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][N][CH][CH]1)C)C |
| Gibbs energy | -1780.313187 |
| Thermal correction to Energy | 0.527385 |
| Thermal correction to Enthalpy | 0.528329 |
| Thermal correction to Gibbs energy | 0.429406 |
