| ChEBI194349 (107600) |
| Formula | C20H32O3 |
| MW | 320.47 |
| InChIKey | YQGDZWWLYAMTAU-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 5 |
| ONatoms | 3 |
| HB_Donor | 3 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.22 |
| logP | 3.1996 |
| PSA | 60.69 |
| MR | 93.9294 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -149.92525 |
| PM7_Total_Energy_ev | -3774.9185 |
| PM7_Electronic_Energy_ev | -33993.38386 |
| PM7_Dipole_Debye | 2.36486 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.906 |
| PM7_LUMO_Energy_ev | 0.47 |
| PM7_COSMO_Area_square_ang | 328.91 |
| PM7_COSMO_Volue_cubic_ang | 423.74 |
| PM7_Electron_Affinity_ev | -0.47 |
| PM7_Ionization_Energy_ev | 8.906 |
| PM7_Energy_Gap_ev | 9.376 |
| PM7_Global_Hardness_ev | 4.688 |
| PM7_Global_Softness_ev | 0.21331058020477817 |
| PM7_Chemical_Potential_ev | -4.218 |
| PM7_Electronigativity_ev | 4.218 |
| PM7_Back_Donation_Energy_ev | -1.172 |
| PM7_Electrophilicity_ev | 1.8975601535836177 |
| OPENEYE_Name | (3~{a}~{R},5~{a}~{R},6~{S},9~{R},10~{a}~{R})-8-(hydroxymethyl)-1-isopropyl-3~{a},5~{a}-dimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]indene-6,9-diol |
| SMILES | C1=C(C(CC2C3=C(CCC3(CCC2(C1O)C)C)C(C)C)O)CO |
| Canonical_SMILES | OCC1=C[C@H](O)[C@]2([C@H](C[C@H]1O)C1=C(CC[C@@]1(CC2)C)C(C)C)C |
| InChI | 1/C20H32O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-17,21-23H,5-8,10-11H2,1-4H3 |
| InChI_3D | 1S/C20H32O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h9,12,15-17,21-23H,5-8,10-11H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 |
| AuxInfo | 1/0/N:17,18,15,16,5,6,7,8,1,9,19,20,3,4,11,12,10,2,13,14,23,22,21/E:(1,2)/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s4;s5;;s7;;s1;s2s9;s3s9;s2s6s7;s8s10s11;s13;s14;;;s3;s4s17s18;s10;s12;s19;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;3.0654,-3.76,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;.5,-2.1906,0;1,0,0;1.401,-1.7568,0;-.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;-1.5984,-.5593,0;.6881,-4.4441,0;.7775,.9749,0;-.7904,-3.4629,0;-2.5733,-.3368,0;-.2169,.4505,0;3.4946,-4.0165,0;2.8552,-4.2137,0;4.0417,-2.6309,0;4.0317,-3.3,0;3.5834,-.7472,0;3.7729,-1.3615,0;2.351,-.0421,0;2.9776,-.1852,0;.8117,-2.5816,0;.1883,-2.5816,0;1.4505,.2169,0;1.8788,-1.6094,0;-.901,-1.7568,0;4.71,-1.3134,0;4.9032,-2.2946,0;5.2972,-1.7073,0;.7598,-1.4918,0;.5373,-.5169,0;.1611,-1.1156,0;1.6725,-4.9741,0;.8548,-5.5497,0;1.5515,-5.6707,0;.1581,-5.4286,0;-.4175,-4.6109,0;-.5385,-5.3076,0;-1.7097,-1.0468,0;-1.4872,-.0718,0;.4002,-4.0353,0;1.144,1.315,0;-1.2682,-3.6103,0;-2.9134,-.7033,0; |
| Duplicates | ChEBI194349 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194349.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194349.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194349.sdf |