| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=O)C2=C3N(C(=O)[C@@H](S3)CC(=O)OC)C(=C([C@H]2c4ccc(cc4)OC)C#N)N |
| Molar mass | 504.14674 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.69508 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.502759 |
| InChI | InChI=1/C26H24N4O5S/c1-14-5-4-6-16(11-14)29-24(32)22-21(15-7-9-17(34-2)10-8-15)18(13-27)23(28)30-25(33)19(36-26(22)30)12-20(31)35-3/h4-11,19,21H,12,28H2,1-3H3,(H,29,32)/t19-,21+/m0/s1/f/h29H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1987.699061 |
| Input SMILES | COC(=O)C[C@@H]1SC2=C(C(=O)Nc3cccc(c3)C)[C@@H](C(=C(N2C1=O)N)C#N)c1ccc(cc1)OC |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H24N4O5S/c1-14-5-4-6-16(11-14)29-24(32)22-21(15-7-9-17(34-2)10-8-15)18(13-27)23(28)30-25(33)19(36-26(22)30)12-20(31)35-3/h4-11,19,21H,12,28H2,1-3H3,(H,29,32)/t19-,21+/m0/s1 |
| Total Energy | -1987.666943 |
| Entropy | 3.441288D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1987.665998 |
| Standard InChI Key | InChIKey=WHKWPZXBVUJWLV-PZJWPPBQSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2C(=C(N)N3C(=O)[C@H](CC(=O)OC)SC3=C2C(=O)N[C]4[CH][CH][CH][C](C)[CH]4)C#N |
| SMILES | COC(=O)C[C@@H]1SC2=C(C(=O)N[C]3[CH][CH][CH][C]([CH]3)C)[C@@H](C(=C(N2C1=O)N)C#N)[C]1[CH][CH][C]([CH][CH]1)OC |
| Gibbs energy | -1987.7686 |
| Thermal correction to Energy | 0.534877 |
| Thermal correction to Enthalpy | 0.535821 |
| Thermal correction to Gibbs energy | 0.43322 |
