| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)n2c(cn3c2nc4c3c(=O)n(c(=O)n4C)C[C@@H](C)CNc5ccccc5N)C)C |
| Molar mass | 485.25392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40446 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.596091 |
| InChI | InChI=1/C27H31N7O2/c1-16-10-11-18(3)22(12-16)34-19(4)15-32-23-24(30-26(32)34)31(5)27(36)33(25(23)35)14-17(2)13-29-21-9-7-6-8-20(21)28/h6-12,15,17,29H,13-14,28H2,1-5H3/t17-/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1570.823577 |
| Input SMILES | Cc1ccc(c(c1)n1c(C)cn2c1nc1c2c(=O)n(c(=O)n1C)C[C@H](CNc1ccccc1N)C)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H31N7O2/c1-16-10-11-18(3)22(12-16)34-19(4)15-32-23-24(30-26(32)34)31(5)27(36)33(25(23)35)14-17(2)13-29-21-9-7-6-8-20(21)28/h6-12,15,17,29H,13-14,28H2,1-5H3/t17-/m0/s1 |
| Total Energy | -1570.791263 |
| Entropy | 3.425826D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.790319 |
| Standard InChI Key | InChIKey=MALUFYKUHDYJHO-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)N2[C]3[N][C]4[C](N3C=C2C)C(=O)N(C[C@@H](C)CN[C]5[CH][CH][CH][CH][C]5N)C(=O)N4C |
| SMILES | C[C@H](CN1C(=O)N(C)[C]2[C]([C]1=O)[N]1[C]([N]2)N(C(=C1)C)[C]1[CH][C]([CH][CH][C]1C)C)CN[C]1[CH][CH][CH][CH][C]1N |
| Gibbs energy | -1570.89246 |
| Thermal correction to Energy | 0.628405 |
| Thermal correction to Enthalpy | 0.629349 |
| Thermal correction to Gibbs energy | 0.527207 |
