| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2SCc3ccccc3)[C@@H](C)NC(=O)Nc4cccc5c4cccc5 |
| Molar mass | 493.19363 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32637 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.544051 |
| InChI | InChI=1/C29H27N5OS/c1-20-15-17-24(18-16-20)34-27(32-33-29(34)36-19-22-9-4-3-5-10-22)21(2)30-28(35)31-26-14-8-12-23-11-6-7-13-25(23)26/h3-18,21H,19H2,1-2H3,(H2,30,31,35)/t21-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1858.016205 |
| Input SMILES | O=C(N[C@@H](c1nnc(n1c1ccc(cc1)C)SCc1ccccc1)C)Nc1cccc2c1cccc2 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C29H27N5OS/c1-20-15-17-24(18-16-20)34-27(32-33-29(34)36-19-22-9-4-3-5-10-22)21(2)30-28(35)31-26-14-8-12-23-11-6-7-13-25(23)26/h3-18,21H,19H2,1-2H3,(H2,30,31,35)/t21-/m1/s1 |
| Total Energy | -1857.985575 |
| Entropy | 3.453094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1857.984631 |
| Standard InChI Key | InChIKey=BSLYQBHGHQPOGK-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2[C]([N][N][C]2[C@@H](C)NC(=O)NC3=CC=C[C]4C=CC=C[C]34)SC[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C(N[C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)N[C@@H]([C]1[N][N][C]([N@@]1[C]1[CH][CH][C]([CH][CH]1)C)SC[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1858.087585 |
| Thermal correction to Energy | 0.574681 |
| Thermal correction to Enthalpy | 0.575625 |
| Thermal correction to Gibbs energy | 0.472671 |
