| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n(c(c1C#N)NC(=O)CSc2nnc(n2C3CC3)C4CC4)C[C@@H]5CCCO5)C |
| Molar mass | 440.19945 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.09346 |
| Number of basis functions | 525 |
| Zero Point Vibrational Energy | 0.522356 |
| InChI | InChI=1/C22H28N6O2S/c1-13-14(2)27(11-17-4-3-9-30-17)21(18(13)10-23)24-19(29)12-31-22-26-25-20(15-5-6-15)28(22)16-7-8-16/h15-17H,3-9,11-12H2,1-2H3,(H,24,29)/t17-/m0/s1/f/h24H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1722.73173 |
| Input SMILES | N#Cc1c(C)c(n(c1NC(=O)CSc1nnc(n1C1CC1)C1CC1)C[C@@H]1CCCO1)C |
| Number of orbitals | 525 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C22H28N6O2S/c1-13-14(2)27(11-17-4-3-9-30-17)21(18(13)10-23)24-19(29)12-31-22-26-25-20(15-5-6-15)28(22)16-7-8-16/h15-17H,3-9,11-12H2,1-2H3,(H,24,29)/t17-/m0/s1 |
| Total Energy | -1722.701924 |
| Entropy | 3.310716D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1722.70098 |
| Standard InChI Key | InChIKey=NEPXQNBFOFGMJE-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC1=C(C)N(C[C@@H]2CCCO2)[C](NC(=O)CS[C]3[N]N=C(C4CC4)N3C5CC5)[C]1C#N |
| SMILES | N#C[C]1[C](=C([N]([C]1NC(=O)CS[C]1[N][N]=C(N1C1CC1)C1CC1)C[C@@H]1CCCO1)C)C |
| Gibbs energy | -1722.799689 |
| Thermal correction to Energy | 0.552162 |
| Thermal correction to Enthalpy | 0.553106 |
| Thermal correction to Gibbs energy | 0.454396 |
