| ChEBI188793_s0 (103082) |
| Formula | C27H27N |
| MW | 365.52 |
| InChIKey | PGTUIMYZBGQXPH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 58 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.31 |
| logP | 7.1558 |
| PSA | 12.36 |
| MR | 119.935 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 85.6974 |
| PM7_Total_Energy_ev | -3865.78648 |
| PM7_Electronic_Energy_ev | -35345.42688 |
| PM7_Dipole_Debye | 2.11499 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.207 |
| PM7_LUMO_Energy_ev | -0.209 |
| PM7_COSMO_Area_square_ang | 393 |
| PM7_COSMO_Volue_cubic_ang | 485.8 |
| PM7_Electron_Affinity_ev | 0.209 |
| PM7_Ionization_Energy_ev | 9.207 |
| PM7_Energy_Gap_ev | 8.998 |
| PM7_Global_Hardness_ev | 4.499 |
| PM7_Global_Softness_ev | 0.2222716159146477 |
| PM7_Chemical_Potential_ev | -4.708 |
| PM7_Electronigativity_ev | 4.708 |
| PM7_Back_Donation_Energy_ev | -1.12475 |
| PM7_Electrophilicity_ev | 2.463354523227384 |
| OPENEYE_Name | ~{N}-[(1~{S})-2-cyclohexylidene-1-phenyl-ethyl]-1,1-diphenyl-methanimine |
| SMILES | c1ccc(cc1)C(=NC(c2ccccc2)C=C3CCCCC3)c4ccccc4 |
| Canonical_SMILES | C1CCC(=C[C@@H](c2ccccc2)N=C(c2ccccc2)c2ccccc2)CC1 |
| InChI | 1/C27H27N/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23)28-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h2-4,7-12,15-21,26H,1,5-6,13-14H2 |
| InChI_3D | 1S/C27H27N/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23)28-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h2-4,7-12,15-21,26H,1,5-6,13-14H2/t26-/m0/s1 |
| AuxInfo | 1/0/N:26,3,1,2,24,25,8,9,4,5,6,7,22,23,14,15,10,11,12,13,20,19,18,16,17,27,21,28/E:(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;d19;s16s17;s19;s19;s22;s23;s24s25;s18s20;d21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-3.2566,5.6406,0;.866,9.0208,0;-.8675,.4975,0;.8675,.4975,0;-2.392,6.1431,0;-3.2595,4.6406,0;1.7335,8.5233,0;-.0015,8.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,5.6405,0;-2.389,4.138,0;1.7335,7.5181,0;-.0015,7.5181,0;0,2.0104,0;-1.5155,4.6354,0;.866,7.0104,0;2.741,3.7449,0;1.866,5.2604,0;0,3.7604,0;3.7411,3.7478,0;2.2385,2.8803,0;4.2437,2.8772,0;2.7411,2.0097,0;3.7462,2.0038,0;.866,5.2604,0;.866,4.2604,0;0,-.5,0;-3.6896,5.8906,0;.866,9.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.6431,0;-3.6929,4.3912,0;2.1662,8.7739,0;-.4341,8.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.8918,0;-2.3905,3.638,0;2.1673,7.2694,0;-.4352,7.2694,0;2.116,5.6934,0;3.6533,4.24,0;4.2107,3.9192,0;1.8552,2.5592,0;1.8561,3.2024,0;4.626,3.1994,0;4.6279,2.5573,0;2.826,1.517,0;2.2709,1.8396,0;4.2164,1.8337,0;3.6584,1.5116,0;.366,5.2604,0; |
| Duplicates | ChEBI188793_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188793_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188793_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188793_s0.sdf |