| ChEBI15415 (4937) |
| Formula | C20H32 |
| MW | 272.47 |
| InChIKey | ONVABDHFQKWOSV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 20 |
| Number_Rings | 4 |
| Number_Bonds | 55 |
| Rotat_Bonds | 0 |
| 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 | 7.53 |
| logP | 5.9754 |
| PSA | 0 |
| MR | 88.544 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -31.06934 |
| PM7_Total_Energy_ev | -2889.39186 |
| PM7_Electronic_Energy_ev | -26799.05779 |
| PM7_Dipole_Debye | 1.13515 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.577 |
| PM7_LUMO_Energy_ev | 1.377 |
| PM7_COSMO_Area_square_ang | 295.67 |
| PM7_COSMO_Volue_cubic_ang | 380.08 |
| PM7_Electron_Affinity_ev | -1.377 |
| PM7_Ionization_Energy_ev | 9.577 |
| PM7_Energy_Gap_ev | 10.954 |
| PM7_Global_Hardness_ev | 5.477 |
| PM7_Global_Softness_ev | 0.18258170531312762 |
| PM7_Chemical_Potential_ev | -4.1 |
| PM7_Electronigativity_ev | 4.1 |
| PM7_Back_Donation_Energy_ev | -1.36925 |
| PM7_Electrophilicity_ev | 1.5345992331568377 |
| OPENEYE_Name | (1~{S},4~{R},9~{R},10~{R},13~{R})-5,5,9-trimethyl-14-methylene-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane |
| SMILES | C1(=C)CC23CCC4C(C2CCC1C3)(CCCC4(C)C)C |
| Canonical_SMILES | C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C |
| InChI | 1/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3 |
| InChI_3D | 1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 |
| AuxInfo | 1/0/N:2,19,20,18,4,5,6,7,10,9,8,3,11,1,12,14,13,17,16,15/E:(2,3)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;s7;s4;s4;;s1s5s11;s6;s7;s3s8s11s13;s9s13s14;s10s14;s16;s17;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.4702,4.0112,0;-4.2926,4.58,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;-3.0338,1.7642,0;.0042,1.767,0;;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-1.0115,1.7642,0;-1.0179,.0049,0;-.5112,.8983,0;-.7207,-1.7197,0;-1.9586,-.3343,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.7712,1.317,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-2.1282,.136,0;-1.789,-.8047,0;-2.429,-.5039,0; |
| Duplicates | ChEBI15415;ChEBI176696_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15415.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15415.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/ChEBI15415.sdf |