| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3nnc(s3)NCc4ccc(cc4)F)C |
| Molar mass | 482.13588 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59114 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.466288 |
| InChI | InChI=1/C23H23FN6OS2/c1-14-4-10-19(11-5-14)30-16(3)21(15(2)29-30)26-20(31)13-32-23-28-27-22(33-23)25-12-17-6-8-18(24)9-7-17/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,31)/f/h25-26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2179.876954 |
| Input SMILES | O=C(Nc1c(C)nn(c1C)c1ccc(cc1)C)CSc1nnc(s1)NCc1ccc(cc1)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H23FN6OS2/c1-14-4-10-19(11-5-14)30-16(3)21(15(2)29-30)26-20(31)13-32-23-28-27-22(33-23)25-12-17-6-8-18(24)9-7-17/h4-11H,12-13H2,1-3H3,(H,25,27)(H,26,31) |
| Total Energy | -2179.846577 |
| Entropy | 3.415160D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2179.845633 |
| Standard InChI Key | InChIKey=GYWPCTOXUDQWQM-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2[N][C](C)[C](NC(=O)CSc3sc(NC[C]4[CH][CH][C](F)[CH][CH]4)nn3)[C]2C |
| SMILES | O=C(N[C]1[C]([N][N@@]([C]1C)[C]1[CH][CH][C]([CH][CH]1)C)C)CSc1nnc(s1)NC[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2179.947456 |
| Thermal correction to Energy | 0.496665 |
| Thermal correction to Enthalpy | 0.49761 |
| Thermal correction to Gibbs energy | 0.395786 |
