| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCSc1nc2n(n1)[C@@H](C(=C(N2)C)C(=O)Nc3ccc(cc3)C)c4ccc(cc4)N(C)C |
| Molar mass | 462.22018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91168 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.560195 |
| InChI | InChI=1/C25H30N6OS/c1-6-15-33-25-28-24-26-17(3)21(23(32)27-19-11-7-16(2)8-12-19)22(31(24)29-25)18-9-13-20(14-10-18)30(4)5/h7-14,22H,6,15H2,1-5H3,(H,27,32)(H,26,28,29)/t22-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1762.680302 |
| Input SMILES | CCCSc1nn2c(n1)NC(=C([C@H]2c1ccc(cc1)N(C)C)C(=O)Nc1ccc(cc1)C)C |
| Number of orbitals | 559 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H30N6OS/c1-6-15-33-25-28-24-26-17(3)21(23(32)27-19-11-7-16(2)8-12-19)22(31(24)29-25)18-9-13-20(14-10-18)30(4)5/h7-14,22H,6,15H2,1-5H3,(H,27,32)(H,26,28,29)/t22-/m1/s1 |
| Total Energy | -1762.648833 |
| Entropy | 3.460171D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1762.647889 |
| Standard InChI Key | InChIKey=AXVNLCKJWXPNFN-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCCS[C]1[N][C]2NC(=C([C@@H]([C]3[CH][CH][C]([CH][CH]3)N(C)C)N2[N]1)C(=O)N[C]4[CH][CH][C](C)[CH][CH]4)C |
| SMILES | CCCS[C]1[N][C]2[N@@]([N]1)[C@H]([C]1[CH][CH][C]([CH][CH]1)N(C)C)C(=C(N2)C)C(=O)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1762.751054 |
| Thermal correction to Energy | 0.591663 |
| Thermal correction to Enthalpy | 0.592607 |
| Thermal correction to Gibbs energy | 0.489443 |
