| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n(c(c1C#N)NC(=O)CSc2[nH]c(nn2)CCC3CCCC3)c4ccc(cc4)F)C |
| Molar mass | 466.19511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53209 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.520156 |
| InChI | InChI=1/C24H27FN6OS/c1-15-16(2)31(19-10-8-18(25)9-11-19)23(20(15)13-26)28-22(32)14-33-24-27-21(29-30-24)12-7-17-5-3-4-6-17/h8-11,17H,3-7,12,14H2,1-2H3,(H,28,32)(H,27,29,30)/f/h27-28H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1822.542416 |
| Input SMILES | N#Cc1c(C)c(n(c1NC(=O)CSc1nnc([nH]1)CCC1CCCC1)c1ccc(cc1)F)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H27FN6OS/c1-15-16(2)31(19-10-8-18(25)9-11-19)23(20(15)13-26)28-22(32)14-33-24-27-21(29-30-24)12-7-17-5-3-4-6-17/h8-11,17H,3-7,12,14H2,1-2H3,(H,28,32)(H,27,29,30) |
| Total Energy | -1822.511257 |
| Entropy | 3.470267D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1822.510312 |
| Standard InChI Key | InChIKey=PGBMOQZHJLMLIP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(C)N([C]2[CH][CH][C](F)[CH][CH]2)[C](NC(=O)CS[C]3[N]N=C(CCC4CCCC4)N3)[C]1C#N |
| SMILES | N#C[C]1[C](=C([N]([C]1NC(=O)CS[C]1[N][N]=C(N1)CCC1CCCC1)[C]1[CH][CH][C]([CH][CH]1)F)C)C |
| Gibbs energy | -1822.613778 |
| Thermal correction to Energy | 0.551316 |
| Thermal correction to Enthalpy | 0.55226 |
| Thermal correction to Gibbs energy | 0.448794 |
