| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)n2c(=O)c3c(ccs3)nc2N4CCC[C@@H](C4)C(=O)NCc5ccco5 |
| Molar mass | 448.15691 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77263 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.48459 |
| InChI | InChI=1/C24H24N4O3S/c1-16-5-2-7-18(13-16)28-23(30)21-20(9-12-32-21)26-24(28)27-10-3-6-17(15-27)22(29)25-14-19-8-4-11-31-19/h2,4-5,7-9,11-13,17H,3,6,10,14-15H2,1H3,(H,25,29)/t17-/m0/s1/f/h25H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1762.238873 |
| Input SMILES | O=C([C@H]1CCCN(C1)c1nc2ccsc2c(=O)n1c1cccc(c1)C)NCc1ccco1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C24H24N4O3S/c1-16-5-2-7-18(13-16)28-23(30)21-20(9-12-32-21)26-24(28)27-10-3-6-17(15-27)22(29)25-14-19-8-4-11-31-19/h2,4-5,7-9,11-13,17H,3,6,10,14-15H2,1H3,(H,25,29)/t17-/m0/s1 |
| Total Energy | -1762.212634 |
| Entropy | 2.963173D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1762.21169 |
| Standard InChI Key | InChIKey=FHASWEALTMJWNK-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)N2[C]([N][C]3C=CS[C]3C2=O)N4CCC[C@@H](C4)C(=O)NCc5occc5 |
| SMILES | O=C([C@H]1CCC[N@@](C1)[C]1[N][C]2[CH]=[CH]S[C]2C(=O)N1[C]1[CH][CH][CH][C]([CH]1)C)NCC1=[CH][CH]=CO1 |
| Gibbs energy | -1762.300037 |
| Thermal correction to Energy | 0.510829 |
| Thermal correction to Enthalpy | 0.511773 |
| Thermal correction to Gibbs energy | 0.423426 |
