| temp | 298.15 |
| method | RHF |
| smiles | CN1c2c(cc(cc2NC(=O)[C@H]3CCCO3)C(=O)NCCC4=c5ccccc5=[NH+]C4)N[C@@H]1C6CCC6 |
| mol_mass | 488.26617 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 6.69286 |
| basis_count | 608 |
| energy_zpve | 0.638716 |
| final_inchi | InChI=1/C28H34N5O3/c1-33-25-22(31-26(33)17-6-4-7-17)14-19(15-23(25)32-28(35)24-10-5-13-36-24)27(34)29-12-11-18-16-30-21-9-3-2-8-20(18)21/h2-3,8-9,14-15,17,24,26,30-31H,4-7,10-13,16H2,1H3,(H,29,34)(H,32,35)/t24-,26+/m1/s1/f/h29,32H |
| num_occ_orb | 130 |
| energy_at_0k | -1576.099634 |
| input_smiles | O=C(c1cc2N[C@@H](N(c2c(c1)NC(=O)[C@H]1CCCO1)C)C1CCC1)NCCC1=c2ccccc2=[NH+]C1 |
| num_orbitals | 608 |
| num_virt_orb | 478 |
| final_std_inchi | InChI=1S/C28H34N5O3/c1-33-25-22(31-26(33)17-6-4-7-17)14-19(15-23(25)32-28(35)24-10-5-13-36-24)27(34)29-12-11-18-16-30-21-9-3-2-8-20(18)21/h2-3,8-9,14-15,17,24,26,30-31H,4-7,10-13,16H2,1H3,(H,29,34)(H,32,35)/t24-,26+/m1/s1 |
| energy_thermochem | -1576.068609 |
| entropy_thermochem | 3.348214D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1576.067665 |
| final_std_inchi_key | InChIKey=HMDDTLSTIPOYGK-RSXGOPAZSA-N |
| final_isomeric_smiles | CN1[C]2[C]([CH][C]([CH][C]2NC(=O)[C@H]3CCCO3)C(=O)NCCC4=C5C=CC=C[C]5NC4)N[C@@H]1C6CCC6 |
| final_canonical_smiles | O=C([C@H]1CCCO1)N[C]1[CH][C]([CH][C]2[C]1N(C)[C@H](N2)C1CCC1)C(=O)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| gibbs_energy_thermochem | -1576.167492 |
| thermal_correction_to_energy | 0.669741 |
| thermal_correction_to_enthalpy | 0.670685 |
| thermal_correction_to_gibbs_energy | 0.570859 |
