| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N2C[C@H](CC2=O)C(=O)N3CCN(CC3)c4ccc(c[nH+]4)c5nc(on5)C(C)C |
| Molar mass | 489.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.63817 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.624532 |
| InChI | InChI=1/C27H40N6O3/c1-17(2)26-29-25(30-36-26)20-6-8-23(28-15-20)31-9-11-32(12-10-31)27(35)21-14-24(34)33(16-21)22-7-5-18(3)19(4)13-22/h5,7,13,15,17,21,23,25-26,28-30H,6,8-12,14,16H2,1-4H3/t21-,23-,25-,26+/m0/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1592.140475 |
| Input SMILES | CC(c1onc(n1)c1ccc([nH+]c1)N1CCN(CC1)C(=O)[C@@H]1CN(C(=O)C1)c1ccc(c(c1)C)C)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H40N6O3/c1-17(2)26-29-25(30-36-26)20-6-8-23(28-15-20)31-9-11-32(12-10-31)27(35)21-14-24(34)33(16-21)22-7-5-18(3)19(4)13-22/h5,7,13,15,17,21,23,25-26,28-30H,6,8-12,14,16H2,1-4H3/t21-,23-,25-,26+/m0/s1 |
| Total Energy | -1592.108731 |
| Entropy | 3.424518D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.107786 |
| Standard InChI Key | InChIKey=LXXVBZFZGVYJNH-BJTUFNSYSA-N |
| Final Isomeric SMILES | CC(C)[C@@H]1N[C@@H](NO1)C2=CN[C@H](CC2)N3CCN(CC3)C(=O)[C@@H]4CN(C(=O)C4)c5ccc(C)c(C)c5 |
| SMILES | CC([C@H]1ON[C@H](N1)C1=CN[C@H](CC1)N1CCN(CC1)C(=O)[C@@H]1CN(C(=O)C1)c1ccc(c(c1)C)C)C |
| Gibbs energy | -1592.209888 |
| Thermal correction to Energy | 0.656276 |
| Thermal correction to Enthalpy | 0.65722 |
| Thermal correction to Gibbs energy | 0.555118 |
