| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(nn1C)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)NCCc4c([nH]c5c4cc(cc5)C#N)C |
| Molar mass | 488.2774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2246 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.640474 |
| InChI | InChI=1/C27H34N7O2/c1-17-12-24(32-33(17)3)26(36)34-15-22(27(16-34)7-10-29-11-8-27)25(35)30-9-6-20-18(2)31-23-5-4-19(14-28)13-21(20)23/h4-5,12-13,22,31H,6-11,15-16,29H2,1-3H3,(H,30,35)/t22-/m0/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1572.304475 |
| Input SMILES | N#Cc1ccc2c(c1)c(CCNC(=O)[C@@H]1CN(CC31CC[NH2+]CC3)C(=O)c1nn(c(c1)C)C)c([nH]2)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H34N7O2/c1-17-12-24(32-33(17)3)26(36)34-15-22(27(16-34)7-10-29-11-8-27)25(35)30-9-6-20-18(2)31-23-5-4-19(14-28)13-21(20)23/h4-5,12-13,22,31H,6-11,15-16,29H2,1-3H3,(H,30,35)/t22-/m0/s1 |
| Total Energy | -1572.272291 |
| Entropy | 3.327318D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1572.271347 |
| Standard InChI Key | InChIKey=INMUMOBYPDEPLR-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([N]N1C)C(=O)N2C[C@@H](C(=O)NCCC3=C(C)N[C]4[CH][CH][C]([CH][C]34)C#N)C5(CC[NH2]CC5)C2 |
| SMILES | N#C[C]1[CH][CH][C]2[C]([CH]1)[C](=C(N2)C)CCNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([N]([N]1)C)C |
| Gibbs energy | -1572.370551 |
| Thermal correction to Energy | 0.672658 |
| Thermal correction to Enthalpy | 0.673603 |
| Thermal correction to Gibbs energy | 0.574399 |
