| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)n2c(nnc2S[C@@H](C)C(=O)NC(=O)Nc3ccc(cc3)C#N)c4ccncc4 |
| Molar mass | 497.16339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27495 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.490734 |
| InChI | InChI=1/C26H27N7O2S/c1-16-4-9-22(14-17(16)2)33-23(20-10-12-28-13-11-20)31-32-26(33)36-18(3)24(34)30-25(35)29-21-7-5-19(15-27)6-8-21/h4-14,18,23,26,31-32H,1-3H3,(H2,29,30,34,35)/t18-,23+,26-/m0/s1/f/h29-30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1925.884455 |
| Input SMILES | N#Cc1ccc(cc1)NC(=O)NC(=O)[C@@H](Sc1nnc(n1c1ccc(c(c1)C)C)c1ccncc1)C |
| Number of orbitals | 590 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H27N7O2S/c1-16-4-9-22(14-17(16)2)33-23(20-10-12-28-13-11-20)31-32-26(33)36-18(3)24(34)30-25(35)29-21-7-5-19(15-27)6-8-21/h4-14,18,23,26,31-32H,1-3H3,(H2,29,30,34,35)/t18-,23+,26-/m0/s1 |
| Total Energy | -1925.853052 |
| Entropy | 3.445816D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1925.852108 |
| Standard InChI Key | InChIKey=ZMPHKYLOEIDJEA-RNHNHXFSSA-N |
| Final Isomeric SMILES | C[C@H](S[C@H]1NN[C@H](N1c2ccc(C)c(C)c2)c3ccncc3)C(=O)NC(=O)Nc4ccc(cc4)C#N |
| SMILES | N#Cc1ccc(cc1)NC(=O)NC(=O)[C@@H](S[C@H]1NN[C@H](N1c1ccc(c(c1)C)C)c1ccncc1)C |
| Gibbs energy | -1925.954845 |
| Thermal correction to Energy | 0.522138 |
| Thermal correction to Enthalpy | 0.523082 |
| Thermal correction to Gibbs energy | 0.420345 |
