| ChEBI180282_p7 (96161) |
| Formula | C20H37O2 |
| MW | 309.51 |
| InChIKey | WDWBNNBRPVEEOD-MDVXKUGJNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 0 |
| Number_Bonds | 59 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.47 |
| logP | 6.4564 |
| PSA | 37.3 |
| MR | 99.5518 |
| ABS | 0.85 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -193.26633 |
| PM7_Total_Energy_ev | -3550.16366 |
| PM7_Electronic_Energy_ev | -29813.38125 |
| PM7_Dipole_Debye | 11.29139 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.592 |
| PM7_LUMO_Energy_ev | 4.828 |
| PM7_COSMO_Area_square_ang | 394.18 |
| PM7_COSMO_Volue_cubic_ang | 469.4 |
| PM7_Electron_Affinity_ev | -4.828 |
| PM7_Ionization_Energy_ev | 4.592 |
| PM7_Energy_Gap_ev | 9.42 |
| PM7_Global_Hardness_ev | 4.71 |
| PM7_Global_Softness_ev | 0.21231422505307856 |
| PM7_Chemical_Potential_ev | 0.118 |
| PM7_Electronigativity_ev | -0.118 |
| PM7_Back_Donation_Energy_ev | -1.1775 |
| PM7_Electrophilicity_ev | 0.0014781316348195328 |
| OPENEYE_Name | (~{Z},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoate |
| SMILES | C(=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)[O-] |
| Canonical_SMILES | C[C@@H](CCC/C(=CC(=O)O)/C)CCC[C@@H](CCCC(C)C)C |
| InChI | 1/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/p-1/fC20H37O2/q-1 |
| InChI_3D | 1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1 |
| AuxInfo | 1/1/N:5,6,8,7,4,11,12,10,14,15,17,16,13,9,1,18,20,19,2,3,21,22/E:(1,2)(21,22)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s2;s9;;;s10;s11;s11;s12;s12;s5s6s14;s7s13s16;s8s15s17;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;6.366,-10.7583,0;6,-12.1244,0;.634,-4.8301,0;2.634,-8.2942,0;0,-1.7321,0;.5,-2.5981,0;4.5,-9.5263,0;2.5,-6.0622,0;1,-3.4641,0;5,-10.3923,0;4,-8.6603,0;2,-5.1962,0;3,-6.9282,0;5.5,-11.2583,0;1.5,-4.3301,0;3.5,-7.7942,0;-1.5,.866,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;6.116,-10.3253,0;6.616,-11.1913,0;6.799,-10.5083,0;6.433,-11.8744,0;5.567,-12.3744,0;6.25,-12.5574,0;.884,-5.2631,0;.384,-4.3971,0;.201,-5.0801,0;2.384,-7.8612,0;2.884,-8.7272,0;2.201,-8.5442,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-2.3481,0;.067,-2.8481,0;4.067,-9.7763,0;4.933,-9.2763,0;2.933,-5.8122,0;2.067,-6.3122,0;1.433,-3.2141,0;.567,-3.7141,0;5.433,-10.1423,0;4.567,-10.6423,0;3.567,-8.9103,0;4.433,-8.4103,0;1.567,-5.4462,0;2.433,-4.9462,0;2.567,-7.1782,0;3.433,-6.6782,0;5.067,-11.5083,0;1.933,-4.0801,0;3.933,-7.5442,0; |
| Duplicates | ChEBI180282_p7;ChEBI180283_p7;ChEBI180284_s0_p7 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180282_p7.sdf |