| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1n2c(nnc2S[C@@H](C)C(=O)NC3(CCCCC3)C#N)c4ccncc4 |
| Molar mass | 446.18888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.37236 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.50777 |
| InChI | InChI=1/C24H26N6OS/c1-17-8-4-5-9-20(17)30-21(19-10-14-26-15-11-19)28-29-23(30)32-18(2)22(31)27-24(16-25)12-6-3-7-13-24/h4-5,8-11,14-15,18H,3,6-7,12-13H2,1-2H3,(H,27,31)/t18-/m0/s1/f/h27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1722.55447 |
| Input SMILES | N#CC1(CCCCC1)NC(=O)[C@@H](Sc1nnc(n1c1ccccc1C)c1ccncc1)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H26N6OS/c1-17-8-4-5-9-20(17)30-21(19-10-14-26-15-11-19)28-29-23(30)32-18(2)22(31)27-24(16-25)12-6-3-7-13-24/h4-5,8-11,14-15,18H,3,6-7,12-13H2,1-2H3,(H,27,31)/t18-/m0/s1 |
| Total Energy | -1722.526907 |
| Entropy | 3.009794D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1722.525963 |
| Standard InChI Key | InChIKey=PSCINZQQTFHVKJ-SFHVURJKSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N2[C]([N][N][C]2[C]3[CH][CH][N][CH][CH]3)S[C@@H](C)C(=O)NC4(CCCCC4)C#N |
| SMILES | N#CC1(CCCCC1)NC(=O)[C@@H](S[C]1[N][N][C]([N@]1[C]1[CH][CH][CH][CH][C]1C)[C]1[CH][CH][N][CH][CH]1)C |
| Gibbs energy | -1722.6157 |
| Thermal correction to Energy | 0.535332 |
| Thermal correction to Enthalpy | 0.536276 |
| Thermal correction to Gibbs energy | 0.44654 |
