| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC(CC1)N2CC(=O)N3[C@H](C2=O)CC4=c5ccccc5=[NH+][C@@H]4[C@@H]3c6cc(ccc6OC)OC |
| Molar mass | 488.25493 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.89423 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.638587 |
| InChI | InChI=1/C29H35N3O4/c1-17-8-10-18(11-9-17)31-16-26(33)32-24(29(31)34)15-21-20-6-4-5-7-23(20)30-27(21)28(32)22-14-19(35-2)12-13-25(22)36-3/h4-7,12-14,17-18,23-24,27-28,30H,8-11,15-16H2,1-3H3/t17-,18-,23-,24-,27-,28-/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1579.958163 |
| Input SMILES | COc1ccc(cc1[C@@H]1N2C(=O)CN(C(=O)[C@@H]2CC2=c3c(=[NH+][C@H]12)cccc3)C1CCC(CC1)C)OC |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H35N3O4/c1-17-8-10-18(11-9-17)31-16-26(33)32-24(29(31)34)15-21-20-6-4-5-7-23(20)30-27(21)28(32)22-14-19(35-2)12-13-25(22)36-3/h4-7,12-14,17-18,23-24,27-28,30H,8-11,15-16H2,1-3H3/t17-,18-,23-,24-,27-,28-/m0/s1 |
| Total Energy | -1579.928011 |
| Entropy | 3.152239D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1579.927066 |
| Standard InChI Key | InChIKey=RIFLJEWLBDHOCG-IQXRLPOBSA-N |
| Final Isomeric SMILES | COc1ccc(OC)c(c1)[C@H]2[C@H]3N[C@H]4C=CC=CC4=C3C[C@@H]5N2C(=O)CN([C@@H]6CC[C@@H](C)CC6)C5=O |
| SMILES | COc1ccc(cc1[C@@H]1N2C(=O)CN(C(=O)[C@@H]2CC2=C3[C@@H](N[C@H]12)C=CC=C3)[C@@H]1CC[C@H](CC1)C)OC |
| Gibbs energy | -1580.02105 |
| Thermal correction to Energy | 0.668739 |
| Thermal correction to Enthalpy | 0.669683 |
| Thermal correction to Gibbs energy | 0.575699 |
