| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)Cc2c(nc3c(cnn3c2C)C(=O)Nc4c(nc(s4)NC)C(=O)N)C |
| Molar mass | 449.16339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15412 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.467284 |
| InChI | InChI=1/C22H23N7O2S/c1-11-5-7-14(8-6-11)9-15-12(2)26-19-16(10-25-29(19)13(15)3)20(31)28-21-17(18(23)30)27-22(24-4)32-21/h5-8,10H,9H2,1-4H3,(H2,23,30)(H,24,27)(H,28,31)/f/h24,28H,23H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1774.442203 |
| Input SMILES | CNc1sc(c(n1)C(=O)N)NC(=O)c1cnn2c1nc(C)c(c2C)Cc1ccc(cc1)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H23N7O2S/c1-11-5-7-14(8-6-11)9-15-12(2)26-19-16(10-25-29(19)13(15)3)20(31)28-21-17(18(23)30)27-22(24-4)32-21/h5-8,10H,9H2,1-4H3,(H2,23,30)(H,24,27)(H,28,31) |
| Total Energy | -1774.413255 |
| Entropy | 3.197853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1774.412311 |
| Standard InChI Key | InChIKey=VOIDQMRNDZHYIX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CNc1sc(NC(=O)[C]2[CH][N]N3[C]2[N][C](C)C(=C3C)C[C]4[CH][CH][C](C)[CH][CH]4)c(n1)C(N)=O |
| SMILES | CNc1sc(c(n1)[C]([NH2])=O)NC(=O)[C]1[CH][N][N]2[C]1[N][C]([C](=C2C)C[C]1[CH][CH][C]([CH][CH]1)C)C |
| Gibbs energy | -1774.507655 |
| Thermal correction to Energy | 0.496232 |
| Thermal correction to Enthalpy | 0.497177 |
| Thermal correction to Gibbs energy | 0.401832 |
