| ChEBI194455 (107676) |
| Formula | C23H46 |
| MW | 322.62 |
| InChIKey | IRYCVIRCWSSJOW-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 | -97.47807 |
| PM7_Total_Energy_ev | -3448.37379 |
| PM7_Electronic_Energy_ev | -27210.52454 |
| PM7_Dipole_Debye | 0.33775 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.626 |
| PM7_LUMO_Energy_ev | 1.17 |
| PM7_COSMO_Area_square_ang | 488.68 |
| PM7_COSMO_Volue_cubic_ang | 511.03 |
| PM7_Electron_Affinity_ev | -1.17 |
| PM7_Ionization_Energy_ev | 9.626 |
| PM7_Energy_Gap_ev | 10.796 |
| PM7_Global_Hardness_ev | 5.398 |
| PM7_Global_Softness_ev | 0.1852537977028529 |
| PM7_Chemical_Potential_ev | -4.228 |
| PM7_Electronigativity_ev | 4.228 |
| PM7_Back_Donation_Energy_ev | -1.3495 |
| PM7_Electrophilicity_ev | 1.6557969618377177 |
| OPENEYE_Name | (~{Z})-tricos-7-ene |
| SMILES | C(=CCCCCCCCCCCCCCCC)CCCCCC |
| Canonical_SMILES | CCCCCCCCCCCCCCC/C=CCCCCCC |
| 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/h13,15H,3-12,14,16-23H2,1-2H3 |
| 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/h13,15H,3-12,14,16-23H2,1-2H3/b15-13- |
| AuxInfo | 1/0/N:3,4,7,8,11,12,13,15,9,17,5,19,1,21,2,23,6,22,10,20,14,18,16/rA:69nCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9s11;s10;s12;s14;s15;s16;s17;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;-3,5.1962,0;7,-13.8564,0;-.5,.866,0;0,-1.7321,0;-2.5,4.3301,0;6.5,-12.9904,0;-1,1.7321,0;.5,-2.5981,0;-2,3.4641,0;6,-12.1244,0;-1.5,2.5981,0;1,-3.4641,0;5.5,-11.2583,0;1.5,-4.3301,0;5,-10.3923,0;2,-5.1962,0;4.5,-9.5263,0;2.5,-6.0622,0;4,-8.6603,0;3,-6.9282,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;6.567,-14.1064,0;7.433,-13.6064,0;7.25,-14.2894,0;-.933,.616,0;-.067,1.116,0;-.433,-1.9821,0;.433,-1.4821,0;-2.933,4.0801,0;-2.067,4.5801,0;6.933,-12.7404,0;6.067,-13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-2.433,3.2141,0;-1.567,3.7141,0;6.433,-11.8744,0;5.567,-12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;.567,-3.7141,0;1.433,-3.2141,0;5.933,-11.0083,0;5.067,-11.5083,0;1.067,-4.5801,0;1.933,-4.0801,0;5.433,-10.1423,0;4.567,-10.6423,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-9.2763,0;4.067,-9.7763,0;2.067,-6.3122,0;2.933,-5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;2.567,-7.1782,0;3.433,-6.6782,0;3.933,-7.5442,0;3.067,-8.0442,0; |
| Duplicates | ChEBI194455 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194455.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194455.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194455.sdf |