| ChEBI194482 (107691) |
| Formula | C23H46 |
| MW | 322.62 |
| InChIKey | IGOWHGRNPLFNDJ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 69 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 0 |
| Number_Bonds | 68 |
| Rotat_Bonds | 19 |
| Unbranched_Chain | 23 |
| Chiral_Centers | 0 |
| 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 | 11.84 |
| logP | 8.9943 |
| PSA | 0 |
| MR | 112.201 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -99.93641 |
| PM7_Total_Energy_ev | -3448.14416 |
| PM7_Electronic_Energy_ev | -33721.10714 |
| PM7_Dipole_Debye | 0.44896 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.569 |
| PM7_LUMO_Energy_ev | 1.215 |
| PM7_COSMO_Area_square_ang | 396.8 |
| PM7_COSMO_Volue_cubic_ang | 532.09 |
| PM7_Electron_Affinity_ev | -1.215 |
| PM7_Ionization_Energy_ev | 9.569 |
| PM7_Energy_Gap_ev | 10.784 |
| PM7_Global_Hardness_ev | 5.392 |
| PM7_Global_Softness_ev | 0.18545994065281898 |
| PM7_Chemical_Potential_ev | -4.177 |
| PM7_Electronigativity_ev | 4.177 |
| PM7_Back_Donation_Energy_ev | -1.348 |
| PM7_Electrophilicity_ev | 1.617890300445104 |
| OPENEYE_Name | (~{Z})-tricos-9-ene |
| SMILES | C(=CCCCCCCCCCCCCC)CCCCCCCC |
| Canonical_SMILES | CCCCCCCCCCCCC/C=CCCCCCCCC |
| InChI | 1/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3 |
| InChI_3D | 1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- |
| AuxInfo | 1/0/N:3,4,7,8,11,12,15,16,17,19,13,21,9,23,5,22,1,20,2,18,6,14,10/rA:69nCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14;s16;s18;s19;s20;s21s22;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-.5,-.866,0;-4,6.9282,0;6,-12.1244,0;-.5,.866,0;0,-1.7321,0;-3.5,6.0622,0;5.5,-11.2583,0;-1,1.7321,0;.5,-2.5981,0;-3,5.1962,0;5,-10.3923,0;-1.5,2.5981,0;1,-3.4641,0;-2.5,4.3301,0;4.5,-9.5263,0;-2,3.4641,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-3.067,6.3122,0;-3.933,5.8122,0;5.933,-11.0083,0;5.067,-11.5083,0;-1.433,1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;5.433,-10.1423,0;4.567,-10.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;.567,-3.7141,0;1.433,-3.2141,0;-2.067,4.5801,0;-2.933,4.0801,0;4.933,-9.2763,0;4.067,-9.7763,0;-2.433,3.2141,0;-1.567,3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0; |
| Duplicates | ChEBI194482 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194482.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194482.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194482.sdf |