| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nnc(n1CC=C)S[C@H](C)C(=O)Nc2ccc(cc2)NC(=O)C)NC(=O)c3ccc(cc3)Cl |
| Molar mass | 526.15539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53562 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.535143 |
| InChI | InChI=1/C25H31ClN6O3S/c1-5-14-32-22(15(2)27-24(35)18-6-8-19(26)9-7-18)30-31-25(32)36-16(3)23(34)29-21-12-10-20(11-13-21)28-17(4)33/h5-13,15-16,22,25,30-31H,1,14H2,2-4H3,(H,27,35)(H,28,33)(H,29,34)/t15-,16+,22+,25+/m0/s1/f/h27-29H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2370.194357 |
| Input SMILES | C=CCn1c(S[C@@H](C(=O)Nc2ccc(cc2)NC(=O)C)C)nnc1[C@@H](NC(=O)c1ccc(cc1)Cl)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C25H31ClN6O3S/c1-5-14-32-22(15(2)27-24(35)18-6-8-19(26)9-7-18)30-31-25(32)36-16(3)23(34)29-21-12-10-20(11-13-21)28-17(4)33/h5-13,15-16,22,25,30-31H,1,14H2,2-4H3,(H,27,35)(H,28,33)(H,29,34)/t15-,16+,22+,25+/m0/s1 |
| Total Energy | -2370.16002 |
| Entropy | 3.799765D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2370.159076 |
| Standard InChI Key | InChIKey=DUNUXUFSJXXCMS-BATZWCAYSA-N |
| Final Isomeric SMILES | C[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2NN[C@@H](S[C@H](C)C(=O)Nc3ccc(NC(C)=O)cc3)N2CC=C |
| SMILES | C=CCN1[C@@H](NN[C@H]1[C@@H](NC(=O)c1ccc(cc1)Cl)C)S[C@@H](C(=O)Nc1ccc(cc1)NC(=O)C)C |
| Gibbs energy | -2370.272366 |
| Thermal correction to Energy | 0.56948 |
| Thermal correction to Enthalpy | 0.570424 |
| Thermal correction to Gibbs energy | 0.457135 |
