| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NC[C@H]3CCCO3)\[O-])c4cccc(c4)Cl)C(=O)Nc5ccccc5 |
| Molar mass | 521.14142 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.95464 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.525648 |
| InChI | InChI=1/C27H26ClN4O3S/c1-17-24(26(34)31-20-9-3-2-4-10-20)25(18-7-5-8-19(28)13-18)32-21(16-36-27(32)30-17)14-23(33)29-15-22-11-6-12-35-22/h2-5,7-10,13-14,16,22,25,29H,6,11-12,15H2,1H3,(H,31,34)/t22-,25-/m1/s1/f/h31H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2336.450725 |
| Input SMILES | [O-]/C(=C\C1=CSC2=NC(=C([C@H](N12)c1cccc(c1)Cl)C(=O)Nc1ccccc1)C)/NC[C@H]1CCCO1 |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C27H26ClN4O3S/c1-17-24(26(34)31-20-9-3-2-4-10-20)25(18-7-5-8-19(28)13-18)32-21(16-36-27(32)30-17)14-23(33)29-15-22-11-6-12-35-22/h2-5,7-10,13-14,16,22,25,29H,6,11-12,15H2,1H3,(H,31,34)/t22-,25-/m1/s1 |
| Total Energy | -2336.419759 |
| Entropy | 3.400973D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2336.418814 |
| Standard InChI Key | InChIKey=ZGEVIVYMQWILIR-RCZVLFRGSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])NC[C@H]3CCCO3)N2[C@H]([C]4[CH][CH][CH][C](Cl)[CH]4)[C]1C(=O)N[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)[C](=CS2)[CH][C]([O])NC[C@H]1CCCO1)C)N[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2336.520214 |
| Thermal correction to Energy | 0.556614 |
| Thermal correction to Enthalpy | 0.557558 |
| Thermal correction to Gibbs energy | 0.456158 |
