| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc2c1NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CC(=O)N)C(=O)N(C4=O)CCc5ccc(c(c5)OC)OC |
| Molar mass | 493.20871 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.77478 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.573483 |
| InChI | InChI=1/C26H29N4O6/c1-13-5-4-6-15-22(13)28-25(34)26(15)21-20(16(29-26)12-19(27)31)23(32)30(24(21)33)10-9-14-7-8-17(35-2)18(11-14)36-3/h4-8,11,16,20-21H,9-10,12,29H2,1-3H3,(H2,27,31)(H,28,34)/t16-,20-,21+,26-/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1667.713032 |
| Input SMILES | COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2([NH2+][C@@H]3CC(=O)N)C(=O)Nc3c2cccc3C)ccc1OC |
| Number of orbitals | 598 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C26H29N4O6/c1-13-5-4-6-15-22(13)28-25(34)26(15)21-20(16(29-26)12-19(27)31)23(32)30(24(21)33)10-9-14-7-8-17(35-2)18(11-14)36-3/h4-8,11,16,20-21H,9-10,12,29H2,1-3H3,(H2,27,31)(H,28,34)/t16-,20-,21+,26-/m1/s1 |
| Total Energy | -1667.681361 |
| Entropy | 3.348113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.680417 |
| Standard InChI Key | InChIKey=GIVOFCRLVQKACO-GPNHVJLWSA-N |
| Final Isomeric SMILES | COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CC(N)=O)[NH2][C@]4([C@@H]3C2=O)C(=O)Nc5c(C)cccc45)cc1OC |
| SMILES | COc1cc(CCN2C(=O)[C@H]3[C@@H](C2=O)[C@@]2([NH2][C@@H]3CC(=O)N)C(=O)Nc3c2cccc3C)ccc1OC |
| Gibbs energy | -1667.780241 |
| Thermal correction to Energy | 0.605154 |
| Thermal correction to Enthalpy | 0.606098 |
| Thermal correction to Gibbs energy | 0.506274 |
