| ChEBI191254 (105093) |
| Formula | C27H42O |
| MW | 382.63 |
| InChIKey | DCROKXXPZPPINM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 70 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 3 |
| Number_Bonds | 72 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 5 |
| 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 | 1 |
| XLogP3 | 0 |
| XLogP | 6.22 |
| logP | 7.5391 |
| PSA | 20.23 |
| MR | 124.567 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -62.04722 |
| PM7_Total_Energy_ev | -4179.09333 |
| PM7_Electronic_Energy_ev | -40299.3589 |
| PM7_Dipole_Debye | 2.30548 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.378 |
| PM7_LUMO_Energy_ev | 0.287 |
| PM7_COSMO_Area_square_ang | 440.03 |
| PM7_COSMO_Volue_cubic_ang | 549.21 |
| PM7_Electron_Affinity_ev | -0.287 |
| PM7_Ionization_Energy_ev | 8.378 |
| PM7_Energy_Gap_ev | 8.665 |
| PM7_Global_Hardness_ev | 4.3325 |
| PM7_Global_Softness_ev | 0.2308136180034622 |
| PM7_Chemical_Potential_ev | -4.0455 |
| PM7_Electronigativity_ev | 4.0455 |
| PM7_Back_Donation_Energy_ev | -1.083125 |
| PM7_Electrophilicity_ev | 1.8887559434506636 |
| OPENEYE_Name | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhex-4-enyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol |
| SMILES | C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC=C(C)C)C)CC(CC1)O |
| Canonical_SMILES | O[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC=C(C)C)C)C)/C1 |
| InChI | 1/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,12-13,21,24-26,28H,3,6-7,9-11,14-18H2,1-2,4-5H3 |
| InChI_3D | 1S/C27H42O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h8,12-13,21,24-26,28H,3,6-7,9-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 |
| AuxInfo | 1/0/N:21,22,4,24,23,25,13,7,26,11,9,6,5,12,15,14,16,10,8,1,27,3,2,19,18,17,20,28/E:(1,2)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;;d7;s1;s2;s3;s9;s11;;s14;s13;s3s14;s15;s10s12;s16s17s18;s8;s8;s20;;s7;s25;s18s24s26;s19;s4;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;4.7229,4.1355,0;4.8275,5.13,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;5.7411,5.5367,0;4.0186,5.7179,0;2.545,.4179,0;1.5755,3.8291,0;3.8093,3.7289,0;2.8957,3.3222,0;1.9822,2.9156,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;5.1274,3.8416,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;5.9444,5.0799,0;5.5378,5.9935,0;6.1979,5.74,0;4.3125,6.1224,0;3.7246,5.3134,0;3.6141,6.0118,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;1.1187,3.6258,0;2.0323,4.0325,0;1.3722,4.2859,0;4.0126,3.2721,0;3.606,4.1857,0;3.0991,2.8654,0;2.6924,3.779,0;1.5254,2.7122,0;-1.1874,-4.5838,0; |
| Duplicates | ChEBI191254 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191254.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191254.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191254.sdf |