| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)NC(=O)CSc2nnc(n2C)[C@H](CO)NC(=O)c3ccccc3OC |
| Molar mass | 469.17838 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56992 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.520925 |
| InChI | InChI=1/C23H27N5O4S/c1-4-15-9-11-16(12-10-15)24-20(30)14-33-23-27-26-21(28(23)2)18(13-29)25-22(31)17-7-5-6-8-19(17)32-3/h5-12,18,29H,4,13-14H2,1-3H3,(H,24,30)(H,25,31)/t18-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1855.36916 |
| Input SMILES | OC[C@@H](c1nnc(n1C)SCC(=O)Nc1ccc(cc1)CC)NC(=O)c1ccccc1OC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C23H27N5O4S/c1-4-15-9-11-16(12-10-15)24-20(30)14-33-23-27-26-21(28(23)2)18(13-29)25-22(31)17-7-5-6-8-19(17)32-3/h5-12,18,29H,4,13-14H2,1-3H3,(H,24,30)(H,25,31)/t18-/m0/s1 |
| Total Energy | -1855.337466 |
| Entropy | 3.487238D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1855.336522 |
| Standard InChI Key | InChIKey=MKGDSOMOHJKGFA-SFHVURJKSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)NC(=O)CS[C]2[N]N=C([C@H](CO)NC(=O)[C]3[CH][CH][CH][CH][C]3OC)N2C |
| SMILES | OC[C@@H](C1=[N][N][C](N1C)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)CC)NC(=O)[C]1[CH][CH][CH][CH][C]1OC |
| Gibbs energy | -1855.440494 |
| Thermal correction to Energy | 0.552619 |
| Thermal correction to Enthalpy | 0.553563 |
| Thermal correction to Gibbs energy | 0.449591 |
