| ChEBI182646_s0 (97671) |
| Formula | C20H28O4 |
| MW | 332.44 |
| InChIKey | ALGYTGOYQATWBA-QWOVJGMINA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| ONatoms | 4 |
| HB_Donor | 3 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.76 |
| logP | 3.4998 |
| PSA | 77.76 |
| MR | 93.5904 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -194.27368 |
| PM7_Total_Energy_ev | -4017.09482 |
| PM7_Electronic_Energy_ev | -35284.08447 |
| PM7_Dipole_Debye | 4.10091 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.986 |
| PM7_LUMO_Energy_ev | 0.515 |
| PM7_COSMO_Area_square_ang | 319.84 |
| PM7_COSMO_Volue_cubic_ang | 417.73 |
| PM7_Electron_Affinity_ev | -0.515 |
| PM7_Ionization_Energy_ev | 8.986 |
| PM7_Energy_Gap_ev | 9.501 |
| PM7_Global_Hardness_ev | 4.7505 |
| PM7_Global_Softness_ev | 0.2105041574571098 |
| PM7_Chemical_Potential_ev | -4.2355 |
| PM7_Electronigativity_ev | 4.2355 |
| PM7_Back_Donation_Energy_ev | -1.187625 |
| PM7_Electrophilicity_ev | 1.888165482580781 |
| OPENEYE_Name | (1~{R},4~{a}~{S},9~{R},10~{a}~{S})-9-hydroxy-7-(1-hydroxy-1-methyl-ethyl)-1,4~{a}-dimethyl-2,3,4,9,10,10~{a}-hexahydrophenanthrene-1-carboxylic acid |
| SMILES | c1cc(cc2c1C3(CCCC(C3CC2O)(C(=O)O)C)C)C(C)(C)O |
| Canonical_SMILES | OC(=O)[C@]1(C)CCC[C@]2([C@@H]1C[C@@H](O)c1c2ccc(c1)C(O)(C)C)C |
| InChI | 1/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/f/h22H |
| InChI_3D | 1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16+,19-,20-/m1/s1 |
| AuxInfo | 1/1/N:18,19,16,17,8,2,1,9,10,3,11,6,5,4,12,13,7,20,14,15,23,21,22,24/E:(1,2)(22,23)/F:18,19,16,17,8,2,1,9,10,3,11,6,5,4,12,13,7,20,14,15,23,22,21,24/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8;;s5s11;s11;s4s9s13;s7s10s13;s14;s15;;;s6s18s19;d7;s7;s12;s20;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s23;s24;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;6.1842,1.4479,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;-1.0069,-.993,0;-2,.0139,0;-1,.007,0;6.3603,2.4323,0;6.9487,.8033,0;1.082,2.0793,0;-.993,1.0069,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.9435,2.2253,0;3.4995,1.9011,0;2.1083,2.2257,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;-.5069,-.9965,0;-1.5069,-.9895,0;-1.0104,-1.493,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;7.419,.9732,0;.9971,2.572,0;-1.4243,1.2599,0; |
| Duplicates | ChEBI182646_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182646_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182646_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182646_s0.sdf |