| ChEBI184220_s0_p0 (98947) |
| Formula | C26H28ClNO2 |
| MW | 421.97 |
| InChIKey | YDCNZDHMJAYDHA-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 30 |
| Number_Rings | 3 |
| Number_Bonds | 60 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.61 |
| logP | 5.1858 |
| PSA | 32.7 |
| MR | 125.68 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -13.70912 |
| PM7_Total_Energy_ev | -4613.82086 |
| PM7_Electronic_Energy_ev | -40759.80694 |
| PM7_Dipole_Debye | 3.24606 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.879 |
| PM7_LUMO_Energy_ev | -0.079 |
| PM7_COSMO_Area_square_ang | 443.74 |
| PM7_COSMO_Volue_cubic_ang | 534.59 |
| PM7_Electron_Affinity_ev | 0.079 |
| PM7_Ionization_Energy_ev | 8.879 |
| PM7_Energy_Gap_ev | 8.8 |
| PM7_Global_Hardness_ev | 4.4 |
| PM7_Global_Softness_ev | 0.22727272727272727 |
| PM7_Chemical_Potential_ev | -4.479 |
| PM7_Electronigativity_ev | 4.479 |
| PM7_Back_Donation_Energy_ev | -1.1 |
| PM7_Electrophilicity_ev | 2.2797092045454543 |
| OPENEYE_Name | (~{E},2~{S})-1-chloro-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenyl-but-3-en-2-ol |
| SMILES | c1ccc(cc1)C(=C(c2ccccc2)C(CCl)O)c3ccc(cc3)OCCN(C)C |
| Canonical_SMILES | ClC[C@H](/C(=C(c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1)O |
| InChI | 1/C26H28ClNO2/c1-28(2)17-18-30-23-15-13-22(14-16-23)25(20-9-5-3-6-10-20)26(24(29)19-27)21-11-7-4-8-12-21/h3-16,24,29H,17-19H2,1-2H3 |
| InChI_3D | 1S/C26H28ClNO2/c1-28(2)17-18-30-23-15-13-22(14-16-23)25(20-9-5-3-6-10-20)26(24(29)19-27)21-11-7-4-8-12-21/h3-16,24,29H,17-19H2,1-2H3/b26-25+/t24-/m1/s1 |
| AuxInfo | 1/0/N:21,22,1,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,25,15,17,16,18,26,19,20,30,27,28,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;s15s16;s17w19;;;;s23;;s20s25;s21s22s23;s26;s18s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:;.866,8.0208,0;-.8675,.4975,0;.8675,.4975,0;1.7335,7.5233,0;-.0015,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,6.5181,0;-.0015,6.5181,0;-1.5126,5.6354,0;-2.3801,4.1329,0;-2.3832,6.138,0;-3.2507,4.6355,0;0,2.0104,0;-1.5155,4.6354,0;.866,6.0104,0;-3.2566,5.6406,0;0,3.7604,0;.866,4.2604,0;-3.2566,9.6406,0;-4.9887,9.6406,0;-4.1226,8.1406,0;-4.1226,7.1406,0;2.5981,3.2604,0;1.7321,3.7604,0;-4.1226,9.1406,0;2.2321,4.6264,0;-4.1226,6.1406,0;3.4641,2.7604,0;0,-.5,0;.866,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,7.7739,0;-.4341,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,6.2694,0;-.4352,6.2694,0;-1.0793,5.8848,0;-2.3794,3.6329,0;-2.3817,6.638,0;-3.6829,4.3842,0;-3.0066,9.2076,0;-3.5066,10.0736,0;-2.8236,9.8906,0;-4.7387,10.0736,0;-5.2387,9.2076,0;-5.4217,9.8906,0;-3.6226,8.1406,0;-4.6226,8.1406,0;-4.6226,7.1406,0;-3.6226,7.1406,0;2.8481,3.6934,0;2.3481,2.8274,0;1.4821,3.3274,0;2.7321,4.6264,0; |
| Duplicates | ChEBI184220_s0_p0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184220_s0_p0.sdf |