| ChEBI192984 (106456) |
| Formula | C20H32 |
| MW | 272.47 |
| InChIKey | QYHUSULKBZYNNX-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 3 |
| Number_Bonds | 54 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 5 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 6.46 |
| logP | 5.9974 |
| PSA | 0 |
| MR | 90.704 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -26.76133 |
| PM7_Total_Energy_ev | -2889.17668 |
| PM7_Electronic_Energy_ev | -26358.49639 |
| PM7_Dipole_Debye | 0.19234 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.956 |
| PM7_LUMO_Energy_ev | 1.411 |
| PM7_COSMO_Area_square_ang | 312.57 |
| PM7_COSMO_Volue_cubic_ang | 390.33 |
| PM7_Electron_Affinity_ev | -1.411 |
| PM7_Ionization_Energy_ev | 8.956 |
| PM7_Energy_Gap_ev | 10.367 |
| PM7_Global_Hardness_ev | 5.1835 |
| PM7_Global_Softness_ev | 0.1929198418057297 |
| PM7_Chemical_Potential_ev | -3.7725 |
| PM7_Electronigativity_ev | 3.7725 |
| PM7_Back_Donation_Energy_ev | -1.295875 |
| PM7_Electrophilicity_ev | 1.3727940821838527 |
| OPENEYE_Name | (1~{S},4~{S},10~{S},11~{S},14~{R})-11-isopropyl-4,8,14-trimethyl-tricyclo[8.4.0.0^{1,5}]tetradeca-5,8-diene |
| SMILES | C1=C2C(CCC23C(C=C(C1)C)C(CCC3C)C(C)C)C |
| Canonical_SMILES | CC1=C[C@@H]2[C@@H](CC[C@H]([C@@]32C(=CC1)[C@@H](C)CC3)C)C(C)C |
| InChI | 1/C20H32/c1-13(2)17-8-7-16(5)20-11-10-15(4)18(20)9-6-14(3)12-19(17)20/h9,12-13,15-17,19H,6-8,10-11H2,1-5H3 |
| InChI_3D | 1S/C20H32/c1-13(2)17-8-7-16(5)20-11-10-15(4)18(20)9-6-14(3)12-19(17)20/h9,12-13,15-17,19H,6-8,10-11H2,1-5H3/t15-,16+,17-,19+,20+/m0/s1 |
| AuxInfo | 1/0/N:18,19,15,16,17,5,8,7,1,6,9,2,20,4,11,13,12,3,10,14/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;;;s7;s6;s2;s3s6;s7s10;s8;s3s9s10s13;s4;s11;s13;;;s12s18s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1.401,-1.7568,0;-.6235,-.7818,0;1.6235,-.7818,0;1,0,0;-2.0125,-1.6117,0;-.2515,-3.7512,0;-1.1525,-3.3173,0;-1.2594,-2.2697,0;.5,-2.1906,0;-1.6195,-.6922,0;.5747,-3.1878,0;-1.2272,-2.3201,0;-.401,-1.7568,0;2.5984,-.5593,0;-1.2813,1.0248,0;-2.9231,-2.7519,0;2.5174,-3.7251,0;3.2397,-2.5093,0;2.2706,-2.756,0;-.2169,.4505,0;1.7919,-2.0685,0;.8887,.4875,0;1.4505,.2169,0;-2.3003,-2.0206,0;-2.4492,-1.3682,0;.0976,-4.1091,0;-.5434,-4.1571,0;-1.2879,-3.7986,0;-1.65,-3.2675,0;-.9595,-2.6697,0;-1.6259,-2.6097,0;.0869,-2.4723,0;-2.0973,-.5448,0;.7804,-3.6436,0;-1.4329,-1.8643,0;2.4872,-.0718,0;2.7097,-1.0468,0;3.0859,-.448,0;-1.7718,1.1214,0;-.7907,.9282,0;-1.1846,1.5154,0;-2.7997,-3.2364,0;-3.0465,-2.2674,0;-3.4076,-2.8753,0;2.0328,-3.8485,0;3.0019,-3.6017,0;2.6408,-4.2096,0;3.1163,-2.0247,0;3.3631,-2.9938,0;3.7242,-2.3859,0;2.1472,-2.2715,0; |
| Duplicates | ChEBI192984 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192984.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192984.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192984.sdf |