| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(n(n1)CCNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4c(noc4c5cc(on5)C)C)C |
| Molar mass | 496.26723 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.91685 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.636689 |
| InChI | InChI=1/C25H34N7O4/c1-15-11-16(2)32(28-15)10-9-27-23(33)19-13-31(14-25(19)5-7-26-8-6-25)24(34)21-18(4)29-36-22(21)20-12-17(3)35-30-20/h11-12,19H,5-10,13-14,26H2,1-4H3,(H,27,33)/t19-/m1/s1/f/h27H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1646.176452 |
| Input SMILES | Cc1onc(c1)c1onc(c1C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCCn1nc(cc1C)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C25H34N7O4/c1-15-11-16(2)32(28-15)10-9-27-23(33)19-13-31(14-25(19)5-7-26-8-6-25)24(34)21-18(4)29-36-22(21)20-12-17(3)35-30-20/h11-12,19H,5-10,13-14,26H2,1-4H3,(H,27,33)/t19-/m1/s1 |
| Total Energy | -1646.14327 |
| Entropy | 3.546973D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1646.142325 |
| Standard InChI Key | InChIKey=ZZSJDKFNVOQXSP-LJQANCHMSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)N(CCNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)c4c(C)noc4[C]5[N]OC(=C5)C)[N]1 |
| SMILES | O=C([C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C](=NOC=1[C]1[N]OC(=[CH]1)C)C)NCC[N]1[N][C]([CH][C]1C)C |
| Gibbs energy | -1646.248078 |
| Thermal correction to Energy | 0.669871 |
| Thermal correction to Enthalpy | 0.670815 |
| Thermal correction to Gibbs energy | 0.565062 |
