| ChEBI194345 (107597) |
| Formula | C20H32O |
| MW | 288.47 |
| InChIKey | ZTGGPQBJLZKPHO-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 3 |
| Number_Bonds | 55 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.96 |
| logP | 5.2564 |
| PSA | 20.23 |
| MR | 91.6058 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -70.39123 |
| PM7_Total_Energy_ev | -3184.56888 |
| PM7_Electronic_Energy_ev | -28824.67861 |
| PM7_Dipole_Debye | 1.93227 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.715 |
| PM7_LUMO_Energy_ev | 0.969 |
| PM7_COSMO_Area_square_ang | 315.74 |
| PM7_COSMO_Volue_cubic_ang | 403.34 |
| PM7_Electron_Affinity_ev | -0.969 |
| PM7_Ionization_Energy_ev | 8.715 |
| PM7_Energy_Gap_ev | 9.684 |
| PM7_Global_Hardness_ev | 4.842 |
| PM7_Global_Softness_ev | 0.20652622883106153 |
| PM7_Chemical_Potential_ev | -3.873 |
| PM7_Electronigativity_ev | 3.873 |
| PM7_Back_Donation_Energy_ev | -1.2105 |
| PM7_Electrophilicity_ev | 1.5489600371747212 |
| OPENEYE_Name | (3~{a}~{R},5~{a}~{R},6~{S},10~{a}~{R})-1-isopropyl-3~{a},5~{a},8-trimethyl-2,3,4,5,6,9,10,10~{a}-octahydrocyclohepta[e]inden-6-ol |
| SMILES | C1=C(CCC2C3=C(CCC3(CCC2(C1O)C)C)C(C)C)C |
| Canonical_SMILES | CC1=C[C@H](O)[C@]2([C@H](CC1)C1=C(CC[C@@]1(CC2)C)C(C)C)C |
| InChI | 1/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3 |
| InChI_3D | 1S/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3/t16-,17+,19-,20-/m1/s1 |
| AuxInfo | 1/0/N:18,19,15,16,17,5,7,6,8,9,10,1,20,3,4,12,11,2,13,14,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;s5;s6;;s9;s1;s2s7;s2s8s9;s10s11s12;s3;s13;s14;;;s4s18s19;s11;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;/rC:;2.134,-2.4369,0;-.6235,-.7818,0;2.1191,-3.4368,0;-.401,-1.7568,0;3.0654,-3.76,0;.5,-2.1906,0;3.6652,-2.9599,0;3.3121,-1.1672,0;2.5791,-.4871,0;1,0,0;1.401,-1.7568,0;3.0896,-2.1422,0;1.6235,-.7818,0;-1.5984,-.5593,0;4.8066,-1.804,0;.6486,-1.0044,0;1.2637,-5.2619,0;-.1297,-5.0198,0;.6881,-4.4441,0;.7775,.9749,0;-.2169,.4505,0;-.5122,-2.2442,0;-.901,-1.7568,0;3.4946,-4.0165,0;2.8552,-4.2137,0;.8117,-2.5816,0;.1883,-2.5816,0;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;1.4505,.2169,0;1.8788,-1.6094,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;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;.4002,-4.0353,0;1.144,1.315,0; |
| Duplicates | ChEBI194345 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194345.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194345.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194345.sdf |