| ChEBI193158 (106545) |
| Formula | C20H32 |
| MW | 272.47 |
| InChIKey | XTOGEKDHHWZDDZ-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 | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 4 |
| 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 | 6.69 |
| logP | 6.1415 |
| PSA | 0 |
| MR | 90.444 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -27.02314 |
| PM7_Total_Energy_ev | -2889.18746 |
| PM7_Electronic_Energy_ev | -26420.53728 |
| PM7_Dipole_Debye | 0.56773 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.912 |
| PM7_LUMO_Energy_ev | 1.441 |
| PM7_COSMO_Area_square_ang | 303.1 |
| PM7_COSMO_Volue_cubic_ang | 387.38 |
| PM7_Electron_Affinity_ev | -1.441 |
| PM7_Ionization_Energy_ev | 8.912 |
| PM7_Energy_Gap_ev | 10.353 |
| PM7_Global_Hardness_ev | 5.1765 |
| PM7_Global_Softness_ev | 0.1931807205640877 |
| PM7_Chemical_Potential_ev | -3.7355 |
| PM7_Electronigativity_ev | 3.7355 |
| PM7_Back_Donation_Energy_ev | -1.294125 |
| PM7_Electrophilicity_ev | 1.3478180479088187 |
| OPENEYE_Name | (1~{R},3~{S},4~{S},7~{R},8~{Z})-1,4,8,13,13-pentamethyltricyclo[9.4.0.0^{3,7}]pentadeca-8,11-diene |
| SMILES | C1=C2CC=C(C3CCC(C3CC2(CCC1(C)C)C)C)C |
| Canonical_SMILES | C[C@H]1CC[C@@H]2[C@H]1C[C@@]1(C)CCC(C=C1CC=C2C)(C)C |
| InChI | 1/C20H32/c1-14-6-8-16-12-19(3,4)10-11-20(16,5)13-18-15(2)7-9-17(14)18/h6,12,15,17-18H,7-11,13H2,1-5H3 |
| InChI_3D | 1S/C20H32/c1-14-6-8-16-12-19(3,4)10-11-20(16,5)13-18-15(2)7-9-17(14)18/h6,12,15,17-18H,7-11,13H2,1-5H3/b14-6-/t15-,17-,18-,20+/m0/s1 |
| AuxInfo | 1/0/N:16,17,18,19,20,2,7,5,6,8,9,1,10,4,13,3,11,12,14,15/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;w2;s2s3;;s6;;s8;;s4s6;s10s11;s7s12;s1s8;s3s9s10;s4;s13;s14;s14;s15;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-2.332,-1.1072,0;-.5,-.866,0;-2.5908,-2.0731,0;-1.4659,-.6072,0;-2.6354,-3.7778,0;-2.0061,-4.555,0;1.5,-.866,0;1,-1.732,0;-.2588,-2.698,0;-2.0908,-2.9392,0;-1.1248,-3.198,0;-1.0725,-4.1966,0;1,0,0;0,-1.732,0;-3.5822,-2.2037,0;-.6196,-5.887,0;.6961,1.7234,0;1.9397,.342,0;-.9914,-1.8626,0;-.25,.433,0;-2.7286,-.8028,0;-1.8195,-.2537,0;-1.2159,-.1742,0;-2.989,-4.1314,0;-3.024,-3.4632,0;-1.7791,-5.0005,0;-2.4254,-4.8273,0;1.883,-.5446,0;1.883,-1.1874,0;1.4698,-1.9031,0;.9132,-2.2245,0;.2412,-2.698,0;-.1294,-3.1809,0;-1.7864,-2.5425,0;-1.5134,-3.5126,0;-.5787,-4.1184,0;-3.517,-2.6994,0;-3.6475,-1.7079,0;-4.0779,-2.2689,0;-.1366,-5.7576,0;-1.1025,-6.0164,0;-.4902,-6.3699,0;1.1885,1.8102,0;.2037,1.6366,0;.6093,2.2158,0;2.1107,-.1278,0;1.7687,.8119,0;2.4095,.513,0;-1.0567,-1.3669,0;-.9262,-2.3583,0;-1.4872,-1.9278,0; |
| Duplicates | ChEBI193158 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193158.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193158.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193158.sdf |