| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)[C@@H]2CC(=NN2C3=NC(=O)[C@H](S3)CC(=O)NCCC(=O)[O-])c4ccc(cc4)F |
| Molar mass | 511.14515 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.64907 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.498944 |
| InChI | InChI=1/C25H24FN4O5S/c1-2-35-18-9-5-16(6-10-18)20-13-19(15-3-7-17(26)8-4-15)29-30(20)25-28-24(34)21(36-25)14-22(31)27-12-11-23(32)33/h3-10,20-21H,2,11-14H2,1H3,(H,27,31)/t20-,21+/m0/s1/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2049.287864 |
| Input SMILES | CCOc1ccc(cc1)[C@@H]1CC(=NN1C1=NC(=O)[C@H](S1)CC(=O)NCCC(=O)[O-])c1ccc(cc1)F |
| Number of orbitals | 592 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C25H24FN4O5S/c1-2-35-18-9-5-16(6-10-18)20-13-19(15-3-7-17(26)8-4-15)29-30(20)25-28-24(34)21(36-25)14-22(31)27-12-11-23(32)33/h3-10,20-21H,2,11-14H2,1H3,(H,27,31)/t20-,21+/m0/s1 |
| Total Energy | -2049.255985 |
| Entropy | 3.559383D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2049.255041 |
| Standard InChI Key | InChIKey=KLALGILFCDOKQZ-LEWJYISDSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2CC(=NN2[C]3[N]C(=O)[C@@H](CC(=O)NCC[C]([O])[O])S3)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]1CC(=NN1[C]1[N]C(=O)[C@H](S1)C[C]([NH]CC[C]([O])[O])=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2049.361164 |
| Thermal correction to Energy | 0.530824 |
| Thermal correction to Enthalpy | 0.531768 |
| Thermal correction to Gibbs energy | 0.425645 |
