| CHEMBL102814_s0_p7 (2929) |
| Formula | C25H28N |
| MW | 342.5 |
| InChIKey | DLHHIMFCIUQZER-SZWQRZFUNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 2 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.13 |
| logP | 4.3295 |
| PSA | 16.61 |
| MR | 111.328 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 194.74124 |
| PM7_Total_Energy_ev | -3628.37435 |
| PM7_Electronic_Energy_ev | -30725.97314 |
| PM7_Dipole_Debye | 5.00425 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.941 |
| PM7_LUMO_Energy_ev | -3.498 |
| PM7_COSMO_Area_square_ang | 400.56 |
| PM7_COSMO_Volue_cubic_ang | 460.74 |
| PM7_Electron_Affinity_ev | 3.498 |
| PM7_Ionization_Energy_ev | 11.941 |
| PM7_Energy_Gap_ev | 8.443 |
| PM7_Global_Hardness_ev | 4.2215 |
| PM7_Global_Softness_ev | 0.23688262465948123 |
| PM7_Chemical_Potential_ev | -7.7195 |
| PM7_Electronigativity_ev | 7.7195 |
| PM7_Back_Donation_Energy_ev | -1.055375 |
| PM7_Electrophilicity_ev | 7.057998371431956 |
| OPENEYE_Name | 3-phenylpropyl-[(2~{S},4~{S})-4-phenyltetralin-2-yl]ammonium |
| SMILES | c1ccc(cc1)C2c3ccccc3CC(C2)[NH2+]CCCc4ccccc4 |
| Canonical_SMILES | c1ccc(cc1)CCC[NH2+][C@@H]1Cc2ccccc2[C@@H](C1)c1ccccc1 |
| InChI | 1/C25H27N/c1-3-10-20(11-4-1)12-9-17-26-23-18-22-15-7-8-16-24(22)25(19-23)21-13-5-2-6-14-21/h1-8,10-11,13-16,23,25-26H,9,12,17-19H2/p+1/fC25H28N/h26H/q+1 |
| InChI_3D | 1S/C25H27N/c1-3-10-20(11-4-1)12-9-17-26-23-18-22-15-7-8-16-24(22)25(19-23)21-13-5-2-6-14-21/h1-8,10-11,13-16,23,25-26H,9,12,17-19H2/p+1/t23-,25+/m1/s1 |
| AuxInfo | 1/1/N:2,1,7,8,3,4,5,6,24,13,14,23,9,10,11,12,25,19,20,18,15,16,22,17,21,26/E:(3,4)(5,6)(10,11)(13,14)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;d9s10;d11;d12s16;d13s14;s16;;s15s17s20;s19s20;s18;s23;s24;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:5.0192,-3.381,0;6.1282,8.3001,0;4.0348,-3.5569,0;5.3646,-2.4424,0;0,1.0057,0;;6.7732,7.5359,0;5.1429,8.1294,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;6.4293,6.5913,0;4.799,7.1848,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;5.4405,6.411,0;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0984,5.4713,0;4.7563,4.5317,0;4.4142,3.592,0;4.0722,2.6523,0;5.3404,-3.7642,0;6.2993,8.7699,0;3.8642,-4.0269,0;5.8571,-2.3566,0;-.4337,1.2544,0;-.4327,-.2506,0;7.2655,7.6234,0;4.8221,8.5129,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;6.7518,6.2092,0;4.3064,7.0995,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;5.5682,5.3003,0;4.6286,5.6424,0;5.2262,4.3606,0;4.2865,4.7027,0;4.8841,3.4209,0;3.9444,3.763,0;3.6023,2.8234,0;4.542,2.4813,0; |
| Duplicates | CHEMBL102814_s0_p7;CHEMBL338437_p7 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102814_s0_p7.sdf |