| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H](C(=O)NC(C)(C)C)N(c2ccc(cc2)C(C)C)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 507.23041 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33671 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.610259 |
| InChI | InChI=1/C27H33N5O3S/c1-15(2)17-11-13-19(14-12-17)32(26(35)23-20(28)21(24(29)33)31-36-23)22(25(34)30-27(4,5)6)18-9-7-16(3)8-10-18/h7-15,22H,28H2,1-6H3,(H2,29,33)(H,30,34)/t22-/m0/s1/f/h30H,29H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1935.436247 |
| Input SMILES | O=C([C@@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc(cc1)C(C)C)c1ccc(cc1)C)NC(C)(C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C27H33N5O3S/c1-15(2)17-11-13-19(14-12-17)32(26(35)23-20(28)21(24(29)33)31-36-23)22(25(34)30-27(4,5)6)18-9-7-16(3)8-10-18/h7-15,22H,28H2,1-6H3,(H2,29,33)(H,30,34)/t22-/m0/s1 |
| Total Energy | -1935.401248 |
| Entropy | 3.618984D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1935.400304 |
| Standard InChI Key | InChIKey=LVGDRLYKIIJLEK-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H](N([C]2[CH][CH][C]([CH][CH]2)C(C)C)C(=O)[C]3S[N][C]([C]3N)C(N)=O)C(=O)NC(C)(C)C |
| SMILES | O=C([C@@H](N(C(=O)[C]1[C]([C]([N]S1)[C]([NH2])=O)N)[C]1[CH][CH][C]([CH][CH]1)C(C)C)[C]1[CH][CH][C]([CH][CH]1)C)NC(C)(C)C |
| Gibbs energy | -1935.508204 |
| Thermal correction to Energy | 0.645258 |
| Thermal correction to Enthalpy | 0.646203 |
| Thermal correction to Gibbs energy | 0.538302 |
