| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c([nH]c1C(=O)[C@H](C)Sc2nnc(n2CCC(=O)[O-])c3ccc(cc3)F)C)C(=O)OC |
| Molar mass | 473.1295 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45562 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.454367 |
| InChI | InChI=1/C22H22FN4O5S/c1-11-17(21(31)32-4)12(2)24-18(11)19(30)13(3)33-22-26-25-20(27(22)10-9-16(28)29)14-5-7-15(23)8-6-14/h5-8,13,24H,9-10H2,1-4H3/t13-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1934.579395 |
| Input SMILES | COC(=O)c1c(C)[nH]c(c1C)C(=O)[C@@H](Sc1nnc(n1CCC(=O)[O-])c1ccc(cc1)F)C |
| Number of orbitals | 543 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H22FN4O5S/c1-11-17(21(31)32-4)12(2)24-18(11)19(30)13(3)33-22-26-25-20(27(22)10-9-16(28)29)14-5-7-15(23)8-6-14/h5-8,13,24H,9-10H2,1-4H3/t13-/m0/s1 |
| Total Energy | -1934.548758 |
| Entropy | 3.334228D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1934.547813 |
| Standard InChI Key | InChIKey=SPLPAFGDRUJGLP-ZDUSSCGKSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](C)N[C]([C]1C)C(=O)[C@H](C)S[C]2[N][N][C]([C]3[CH][CH][C](F)[CH][CH]3)N2CCC([O])=O |
| SMILES | COC(=O)[C]1[C]([NH][C]([C]1C)C(=O)[C@@H](S[C]1[N][N][C]([N]1CC[C]([O])=O)[C]1[CH][CH][C]([CH][CH]1)F)C)C |
| Gibbs energy | -1934.647223 |
| Thermal correction to Energy | 0.485004 |
| Thermal correction to Enthalpy | 0.485948 |
| Thermal correction to Gibbs energy | 0.386539 |
