| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)CNc1cc2c([nH+]c1)N([C@@H]([C@@H]2NC(=O)COC)C(=O)OC)CCc3c[nH]c4c3cccc4 |
| Molar mass | 494.27673 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.79546 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.658691 |
| InChI | InChI=1/C27H37N5O4/c1-5-17(2)13-28-19-12-21-24(31-23(33)16-35-3)25(27(34)36-4)32(26(21)30-15-19)11-10-18-14-29-22-9-7-6-8-20(18)22/h6-9,12,14-15,17,24-26,28-30H,5,10-11,13,16H2,1-4H3,(H,31,33)/t17-,24+,25-,26-/m0/s1/f/h31H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1614.281669 |
| Input SMILES | COCC(=O)N[C@H]1[C@@H](C(=O)OC)N(c2c1cc(NC[C@H](CC)C)c[nH+]2)CCc1c[nH]c2c1cccc2 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C27H37N5O4/c1-5-17(2)13-28-19-12-21-24(31-23(33)16-35-3)25(27(34)36-4)32(26(21)30-15-19)11-10-18-14-29-22-9-7-6-8-20(18)22/h6-9,12,14-15,17,24-26,28-30H,5,10-11,13,16H2,1-4H3,(H,31,33)/t17-,24+,25-,26-/m0/s1 |
| Total Energy | -1614.247254 |
| Entropy | 3.629012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.24631 |
| Standard InChI Key | InChIKey=CKZWWYLFAPMMHS-RRGUOAIQSA-N |
| Final Isomeric SMILES | CC[C@H](C)CNC1=CN[C@H]2N(CCc3c[nH]c4ccccc34)[C@@H]([C@H](NC(=O)COC)C2=C1)C(=O)OC |
| SMILES | COCC(=O)N[C@H]1[C@@H](C(=O)OC)N([C@H]2C1=CC(=CN2)NC[C@H](CC)C)CCc1c[nH]c2c1cccc2 |
| Gibbs energy | -1614.354509 |
| Thermal correction to Energy | 0.693106 |
| Thermal correction to Enthalpy | 0.694051 |
| Thermal correction to Gibbs energy | 0.585851 |
