| ChEBI8397_s0_p0 (3773) |
| Formula | C24H27N |
| MW | 329.48 |
| InChIKey | IFFPICMESYHZPQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.35 |
| logP | 5.8203 |
| PSA | 12.03 |
| MR | 107.219 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 57.07864 |
| PM7_Total_Energy_ev | -3497.9316 |
| PM7_Electronic_Energy_ev | -28983.15838 |
| PM7_Dipole_Debye | 1.4303 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.996 |
| PM7_LUMO_Energy_ev | 0.14 |
| PM7_COSMO_Area_square_ang | 393.09 |
| PM7_COSMO_Volue_cubic_ang | 450.75 |
| PM7_Electron_Affinity_ev | -0.14 |
| PM7_Ionization_Energy_ev | 8.996 |
| PM7_Energy_Gap_ev | 9.136 |
| PM7_Global_Hardness_ev | 4.568 |
| PM7_Global_Softness_ev | 0.21891418563922943 |
| PM7_Chemical_Potential_ev | -4.428 |
| PM7_Electronigativity_ev | 4.428 |
| PM7_Back_Donation_Energy_ev | -1.142 |
| PM7_Electrophilicity_ev | 2.1461453590192643 |
| OPENEYE_Name | ~{N}-[(1~{S})-1-methyl-2-phenyl-ethyl]-3,3-diphenyl-propan-1-amine |
| SMILES | c1ccc(cc1)CC(C)NCCC(c2ccccc2)c3ccccc3 |
| Canonical_SMILES | C[C@@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1 |
| InChI | 1/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3 |
| InChI_3D | 1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3/t20-/m0/s1 |
| AuxInfo | 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,22,20,24,16,17,18,23,25/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;s16;;s21;s17s18s21;s19s20;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-5.4783,2.2538,0;-1.7179,8.767,0;-.8675,.4975,0;.8675,.4975,0;-4.4782,2.2509,0;-5.9808,3.1184,0;-2.7179,8.7699,0;-1.2154,7.9024,0;-.8675,1.5027,0;.8675,1.5027,0;-3.9756,3.1214,0;-5.4782,3.9889,0;-3.2205,7.8994,0;-1.7179,7.0319,0;0,2.0104,0;-4.4731,3.9949,0;-2.7231,7.0259,0;-2,3.0104,0;0,3.0104,0;-2.7321,5.0104,0;-1.866,4.5104,0;-3.5981,5.5104,0;-1,3.0104,0;-1,4.0104,0;0,-.5,0;-5.7283,1.8208,0;-1.4679,9.2,0;-1.3001,.2469,0;1.3001,.2469,0;-4.2289,1.8175,0;-6.4808,3.1177,0;-2.9673,9.2033,0;-.7154,7.9031,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4757,3.1199,0;-5.7295,4.4212,0;-3.7205,7.9008,0;-1.4667,6.5996,0;-2,2.5104,0;-2,3.5104,0;-2.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-2.4821,5.4434,0;-2.9821,4.5774,0;-2.116,4.0774,0;-1.616,4.9434,0;-4.0311,5.7604,0;-1,2.5104,0;-.567,4.2604,0; |
| Duplicates | ChEBI8397_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8397_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8397_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8397_s0_p0.sdf |