| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3c4ccccc4nc(n3)C5CC5)C |
| Molar mass | 443.17798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46242 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.491909 |
| InChI | InChI=1/C25H25N5OS/c1-15-8-12-19(13-9-15)30-17(3)23(16(2)29-30)27-22(31)14-32-25-20-6-4-5-7-21(20)26-24(28-25)18-10-11-18/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1705.392755 |
| Input SMILES | O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)CSc1nc(nc2c1cccc2)C1CC1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C25H25N5OS/c1-15-8-12-19(13-9-15)30-17(3)23(16(2)29-30)27-22(31)14-32-25-20-6-4-5-7-21(20)26-24(28-25)18-10-11-18/h4-9,12-13,18H,10-11,14H2,1-3H3,(H,27,31) |
| Total Energy | -1705.364445 |
| Entropy | 3.174342D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1705.363501 |
| Standard InChI Key | InChIKey=ZAWBYCAKAVYODI-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2[N][C](C)[C](NC(=O)CS[C]3[N][C]([N][C]4[CH][CH]C=C[C]34)C5CC5)[C]2C |
| SMILES | O=C(N[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][C]([CH][CH]1)C)C)CS[C]1[N][C]([N][C]2[C]1[CH]=[CH][CH][CH]2)C1CC1 |
| Gibbs energy | -1705.458144 |
| Thermal correction to Energy | 0.52022 |
| Thermal correction to Enthalpy | 0.521164 |
| Thermal correction to Gibbs energy | 0.426521 |
