| ChEBI30038 (8830) |
| Formula | C20H32O |
| MW | 288.47 |
| InChIKey | QHDGSWAXTYWVOP-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 | 1 |
| 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 | 4.27 |
| logP | 5.2564 |
| PSA | 20.23 |
| MR | 91.6058 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -53.40716 |
| PM7_Total_Energy_ev | -3183.75351 |
| PM7_Electronic_Energy_ev | -29727.00394 |
| PM7_Dipole_Debye | 1.85842 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.386 |
| PM7_LUMO_Energy_ev | 1.144 |
| PM7_COSMO_Area_square_ang | 297.25 |
| PM7_COSMO_Volue_cubic_ang | 399.57 |
| PM7_Electron_Affinity_ev | -1.144 |
| PM7_Ionization_Energy_ev | 8.386 |
| PM7_Energy_Gap_ev | 9.53 |
| PM7_Global_Hardness_ev | 4.765 |
| PM7_Global_Softness_ev | 0.2098635886673662 |
| PM7_Chemical_Potential_ev | -3.621 |
| PM7_Electronigativity_ev | 3.621 |
| PM7_Back_Donation_Energy_ev | -1.19125 |
| PM7_Electrophilicity_ev | 1.375828016789087 |
| OPENEYE_Name | (1~{S},3~{S},5~{S},8~{R})-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0^{3,8}]pentadec-11-en-5-ol |
| SMILES | C12=C(CCC(C1(C)C)CC3C(=C)C(CCC3(CC2)C)O)C |
| Canonical_SMILES | C=C1[C@@H](O)CC[C@@]2([C@@H]1C[C@@H]1CCC(=C(C1(C)C)CC2)C)C |
| InChI | 1/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3 |
| InChI_3D | 1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 |
| AuxInfo | 1/0/N:17,4,18,19,20,6,8,5,9,7,10,11,2,3,14,1,12,13,15,16,21/E:(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s3s11;s3s9;s8s11;s1s14;s7s10s12;s2;s15;s15;s16;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:-4.0305,1.5378,0;-5.0927,1.5358,0;-1.4139,-1.1607,0;-1.7662,-2.0966,0;-3.1366,1.9861,0;-5.624,.6197,0;-2.1482,1.6119,0;-5.0927,-.2907,0;;-.6716,.8195,0;-3.0456,-.7883,0;-2.082,-.3487,0;-.3711,-.9901,0;-4.0342,-.2911,0;-3.5101,.6197,0;-1.7109,.6414,0;-5.5927,2.4018,0;-2.741,1.2588,0;-2.7451,-.0244,0;-1.0736,-.1292,0;1.349,-1.312,0;-1.4491,-2.4831,0;-2.2596,-2.178,0;-3.4636,2.3643,0;-2.8502,2.3959,0;-6.0062,.2974,0;-6.0071,.941,0;-2.0982,2.1094,0;-1.6547,1.6923,0;-5.0052,-.783,0;-5.562,-.4631,0;.3256,.3795,0;.4304,-.2544,0;-.8393,1.2905,0;-.2363,1.0654,0;-2.7416,-1.1852,0;-3.3645,-1.1734,0;-1.7643,-.7348,0;-.3768,-1.4901,0;-4.1497,-.7776,0;-6.0257,2.1519,0;-5.8427,2.8349,0;-5.1596,2.6518,0;-3.0605,1.6434,0;-2.4214,.8742,0;-2.3564,1.5783,0;-2.4231,.3581,0;-3.0672,-.4069,0;-2.3627,-.3464,0;-.6883,.1894,0;-1.4589,-.4479,0;-.755,-.5146,0;1.5151,-1.7836,0; |
| Duplicates | ChEBI30038 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30038.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30038.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30038.sdf |