| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)N2CCOCC2)Sc3c4ccccc4nc(n3)c5cccs5 |
| Molar mass | 476.13407 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.53207 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.487186 |
| InChI | InChI=1/C25H24N4O2S2/c1-17(24(30)26-18-8-10-19(11-9-18)29-12-14-31-15-13-29)33-25-20-5-2-3-6-21(20)27-23(28-25)22-7-4-16-32-22/h2-11,16-17H,12-15H2,1H3,(H,26,30)/t17-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2122.748503 |
| Input SMILES | O=C([C@@H](Sc1nc(nc2c1cccc2)c1cccs1)C)Nc1ccc(cc1)N1CCOCC1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H24N4O2S2/c1-17(24(30)26-18-8-10-19(11-9-18)29-12-14-31-15-13-29)33-25-20-5-2-3-6-21(20)27-23(28-25)22-7-4-16-32-22/h2-11,16-17H,12-15H2,1H3,(H,26,30)/t17-/m0/s1 |
| Total Energy | -2122.721316 |
| Entropy | 3.121818D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2122.720372 |
| Standard InChI Key | InChIKey=UCOIBLSBSMDDLG-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C@H](S[C]1[N][C]([N][C]2[CH][CH]C=C[C]12)c3sccc3)C(=O)N[C]4[CH][CH][C]([CH][CH]4)N5CCOCC5 |
| SMILES | O=C([C@@H](S[C]1[N][C]([N][C]2[C]1[CH]=[CH][CH][CH]2)C1=[CH][CH]=[CH]S1)C)N[C]1[CH][CH][C]([CH][CH]1)N1CCOCC1 |
| Gibbs energy | -2122.813449 |
| Thermal correction to Energy | 0.514373 |
| Thermal correction to Enthalpy | 0.515317 |
| Thermal correction to Gibbs energy | 0.422239 |
