| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc3cn5CCS(=O)(=O)N(C)c4cc(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC2CC2)cc3c45 |
| Molar mass | 510.23008 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92991 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.629608 |
| InChI | InChI=1/C27H34N4O4S/c1-3-19-17-31-11-12-36(34,35)30(2)24-15-20(14-22(19)26(24)31)27(33)29-23(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21,23,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t23-,25+/m0/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1956.26539 |
| Input SMILES | CCc1cn2c3c1cc(cc3N(S(=O)(=O)CC2)C)C(=O)N[C@H]([C@@H](CNC1CC1)O)Cc1ccccc1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H34N4O4S/c1-3-19-17-31-11-12-36(34,35)30(2)24-15-20(14-22(19)26(24)31)27(33)29-23(13-18-7-5-4-6-8-18)25(32)16-28-21-9-10-21/h4-8,14-15,17,21,23,25,28,32H,3,9-13,16H2,1-2H3,(H,29,33)/t23-,25+/m0/s1 |
| Total Energy | -1956.232814 |
| Entropy | 3.488043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1956.23187 |
| Standard InChI Key | InChIKey=STVPNNWNBWFITL-UKILVPOCSA-N |
| Final Isomeric SMILES | CCC1=CN2CC[S](=O)(=O)N(C)[C]3[CH][C]([CH][C]1[C]23)C(=O)N[C@@H](C[C]4[CH][CH][CH][CH][CH]4)[C@H](O)CNC5CC5 |
| SMILES | CC[C]1=CN2[C]3[C]1[CH][C]([CH][C]3N(S(=O)(=O)CC2)C)C(=O)N[C@H]([C@@H](CNC1CC1)O)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1956.335866 |
| Thermal correction to Energy | 0.662184 |
| Thermal correction to Enthalpy | 0.663128 |
| Thermal correction to Gibbs energy | 0.559132 |
