| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2S[C@@H](C)C(=O)Nc3ccc(cn3)Cl)c4ccccc4OC |
| Molar mass | 479.11827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.48284 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.458239 |
| InChI | InChI=1/C24H22ClN5O2S/c1-15-8-11-18(12-9-15)30-22(19-6-4-5-7-20(19)32-3)28-29-24(30)33-16(2)23(31)27-21-13-10-17(25)14-26-21/h4-14,16H,1-3H3,(H,26,27,31)/t16-/m0/s1/f/h27H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2200.150575 |
| Input SMILES | COc1ccccc1c1nnc(n1c1ccc(cc1)C)S[C@H](C(=O)Nc1ccc(cn1)Cl)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H22ClN5O2S/c1-15-8-11-18(12-9-15)30-22(19-6-4-5-7-20(19)32-3)28-29-24(30)33-16(2)23(31)27-21-13-10-17(25)14-26-21/h4-14,16H,1-3H3,(H,26,27,31)/t16-/m0/s1 |
| Total Energy | -2200.121786 |
| Entropy | 3.232970D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2200.120842 |
| Standard InChI Key | InChIKey=BDNCXYBZXGWWLQ-INIZCTEOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1C2=N[N][C](S[C@@H](C)C(=O)N[C]3[CH][CH][C](Cl)[CH][N]3)N2[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1C1=[N][N][C](N1[C]1[CH][CH][C]([CH][CH]1)C)S[C@H](C(=O)N[C]1[CH][CH][C]([CH][N]1)Cl)C |
| Gibbs energy | -2200.217233 |
| Thermal correction to Energy | 0.487028 |
| Thermal correction to Enthalpy | 0.487972 |
| Thermal correction to Gibbs energy | 0.391581 |
