| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1C)n2c(cn3c2nc4c3c(=O)n(c(=O)n4C)C[C@H](C)CNc5ccccc5N)C |
| Molar mass | 485.25392 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60256 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.59653 |
| InChI | InChI=1/C27H31N7O2/c1-16(13-29-21-11-7-6-10-20(21)28)14-33-25(35)23-24(31(5)27(33)36)30-26-32(23)15-18(3)34(26)22-12-8-9-17(2)19(22)4/h6-12,15-16,29H,13-14,28H2,1-5H3/t16-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1570.820676 |
| Input SMILES | C[C@@H](Cn1c(=O)c2n3cc(n(c3nc2n(c1=O)C)c1cccc(c1C)C)C)CNc1ccccc1N |
| Number of orbitals | 602 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C27H31N7O2/c1-16(13-29-21-11-7-6-10-20(21)28)14-33-25(35)23-24(31(5)27(33)36)30-26-32(23)15-18(3)34(26)22-12-8-9-17(2)19(22)4/h6-12,15-16,29H,13-14,28H2,1-5H3/t16-/m1/s1 |
| Total Energy | -1570.788662 |
| Entropy | 3.371994D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1570.787718 |
| Standard InChI Key | InChIKey=DXVBBUZLKOSNRA-MRXNPFEDSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([C]1C)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][CH][CH][C]([C]1C)C)CN[C]1[CH][CH][CH][CH][C]1N |
| Gibbs energy | -1570.888254 |
| Thermal correction to Energy | 0.628544 |
| Thermal correction to Enthalpy | 0.629489 |
| Thermal correction to Gibbs energy | 0.528952 |
