| CHEMBL100962 (1015) |
| Formula | C18H20O3 |
| MW | 284.35 |
| InChIKey | MHBATVTUUQBVFT-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 41 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 3 |
| Number_Bonds | 43 |
| Rotat_Bonds | 4 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.52 |
| logP | 4.0816 |
| PSA | 54.37 |
| MR | 82.7273 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -90.25648 |
| PM7_Total_Energy_ev | -3366.52914 |
| PM7_Electronic_Energy_ev | -24170.13313 |
| PM7_Dipole_Debye | 5.66983 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.632 |
| PM7_LUMO_Energy_ev | -1.716 |
| PM7_COSMO_Area_square_ang | 312.07 |
| PM7_COSMO_Volue_cubic_ang | 351.26 |
| PM7_Electron_Affinity_ev | 1.716 |
| PM7_Ionization_Energy_ev | 9.632 |
| PM7_Energy_Gap_ev | 7.916 |
| PM7_Global_Hardness_ev | 3.958 |
| PM7_Global_Softness_ev | 0.25265285497726125 |
| PM7_Chemical_Potential_ev | -5.674 |
| PM7_Electronigativity_ev | 5.674 |
| PM7_Back_Donation_Energy_ev | -0.9895 |
| PM7_Electrophilicity_ev | 4.066987872662961 |
| OPENEYE_Name | 3-(2-cyclohexylethyl)-4-hydroxy-naphthalene-1,2-dione |
| SMILES | c1ccc2c(c1)C(=C(C(=O)C2=O)CCC3CCCCC3)O |
| Canonical_SMILES | O=C1C(=C(O)c2c(C1=O)cccc2)CCC1CCCCC1 |
| InChI | 1/C18H20O3/c19-16-13-8-4-5-9-14(13)17(20)18(21)15(16)11-10-12-6-2-1-3-7-12/h4-5,8-9,12,19H,1-3,6-7,10-11H2 |
| InChI_3D | 1S/C18H20O3/c19-16-13-8-4-5-9-14(13)17(20)18(21)15(16)11-10-12-6-2-1-3-7-12/h4-5,8-9,12,19H,1-3,6-7,10-11H2 |
| AuxInfo | 1/0/N:11,12,13,1,2,14,15,3,4,18,17,16,5,6,9,7,8,10,21,19,20/E:(2,3)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;s9;s16s17;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;7.4058,-3.7638,0;6.4209,-3.5909,0;8.0525,-3.0009,0;6.079,-2.6456,0;7.7106,-2.0556,0;6.7222,-1.8732,0;4.3408,-.4979,0;5.2067,-.998,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.8381,-4.0151,0;7.2343,-4.2334,0;6.4208,-4.0909,0;5.9284,-3.6772,0;8.4862,-2.7522,0;8.3723,-3.3852,0;5.646,-2.8956,0;5.7569,-2.2632,0;7.7136,-1.5556,0;8.2034,-1.9708,0;6.8951,-1.404,0;4.5908,-.0649,0;4.0907,-.9309,0;4.9567,-1.431,0;5.4568,-.565,0;3.0367,-1.749,0; |
| Duplicates | CHEMBL100962 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100962.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100962.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100962.sdf |