| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]([C@@H](c1cccs1)N2CCN(CC2)c3ccc(cc3)OC)NC(=O)C(=O)NCCN4CCOCC4 |
| Molar mass | 515.25663 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26188 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.670397 |
| InChI | InChI=1/C26H37N5O4S/c1-20(28-26(33)25(32)27-9-10-29-15-17-35-18-16-29)24(23-4-3-19-36-23)31-13-11-30(12-14-31)21-5-7-22(34-2)8-6-21/h3-8,19-20,24H,9-18H2,1-2H3,(H,27,32)(H,28,33)/t20-,24+/m1/s1/f/h27-28H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1974.61864 |
| Input SMILES | COc1ccc(cc1)N1CCN(CC1)[C@H](c1cccs1)[C@H](NC(=O)C(=O)NCCN1CCOCC1)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C26H37N5O4S/c1-20(28-26(33)25(32)27-9-10-29-15-17-35-18-16-29)24(23-4-3-19-36-23)31-13-11-30(12-14-31)21-5-7-22(34-2)8-6-21/h3-8,19-20,24H,9-18H2,1-2H3,(H,27,32)(H,28,33)/t20-,24+/m1/s1 |
| Total Energy | -1974.585669 |
| Entropy | 3.584974D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1974.584725 |
| Standard InChI Key | InChIKey=PQQADWUYJRVAPL-YKSBVNFPSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2CCN(CC2)[C@@H]([C@@H](C)NC(=O)C(=O)NCCN3CCOCC3)c4sccc4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[N@@]1CCN(CC1)[C@@H]([C@H]([NH][C](=O)[C]([NH]CCN1CCOCC1)=O)C)C1=[CH][CH]=CS1 |
| Gibbs energy | -1974.691611 |
| Thermal correction to Energy | 0.703368 |
| Thermal correction to Enthalpy | 0.704312 |
| Thermal correction to Gibbs energy | 0.597426 |
