| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C(=O)Nc1ccccc1Cl)Sc2nc(c(nn2)c3cccc(c3NC(=O)C)C)[O-] |
| Molar mass | 470.10536 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68365 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.435377 |
| InChI | InChI=1/C22H21ClN5O3S/c1-4-17(20(30)25-16-11-6-5-10-15(16)23)32-22-26-21(31)19(27-28-22)14-9-7-8-12(2)18(14)24-13(3)29/h5-11,17H,4H2,1-3H3,(H,24,29)(H,25,30)/t17-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2198.797856 |
| Input SMILES | CC[C@@H](C(=O)Nc1ccccc1Cl)Sc1nnc(c(n1)[O-])c1cccc(c1NC(=O)C)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C22H21ClN5O3S/c1-4-17(20(30)25-16-11-6-5-10-15(16)23)32-22-26-21(31)19(27-28-22)14-9-7-8-12(2)18(14)24-13(3)29/h5-11,17H,4H2,1-3H3,(H,24,29)(H,25,30)/t17-/m0/s1 |
| Total Energy | -2198.769077 |
| Entropy | 3.138018D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2198.768133 |
| Standard InChI Key | InChIKey=FANQUQXLOGFVOV-KRWDZBQOSA-N |
| Final Isomeric SMILES | CC[C@H](S[C]1[N]N=C([C]2[CH][CH][CH][C](C)[C]2NC(C)=O)C(=O)[N]1)C(=O)N[C]3[CH][CH][CH][CH][C]3Cl |
| SMILES | CC[C@@H](C(=O)N[C]1[CH][CH][CH][CH][C]1Cl)S[C]1[N][N]=C([C]([N]1)=O)[C]1[CH][CH][CH][C]([C]1NC(=O)C)C |
| Gibbs energy | -2198.861693 |
| Thermal correction to Energy | 0.464156 |
| Thermal correction to Enthalpy | 0.4651 |
| Thermal correction to Gibbs energy | 0.37154 |
