| ChEBI189073 (103329) |
| Formula | C25H40 |
| MW | 340.59 |
| InChIKey | WGYWIMSRDKKUHR-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 65 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 4 |
| Number_Bonds | 68 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 7 |
| 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 | 7.92 |
| logP | 7.4137 |
| PSA | 0 |
| MR | 112.625 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -43.05465 |
| PM7_Total_Energy_ev | -3611.87062 |
| PM7_Electronic_Energy_ev | -36592.56647 |
| PM7_Dipole_Debye | 0.70384 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.809 |
| PM7_LUMO_Energy_ev | 1.36 |
| PM7_COSMO_Area_square_ang | 380.42 |
| PM7_COSMO_Volue_cubic_ang | 488.76 |
| PM7_Electron_Affinity_ev | -1.36 |
| PM7_Ionization_Energy_ev | 8.809 |
| PM7_Energy_Gap_ev | 10.169 |
| PM7_Global_Hardness_ev | 5.0845 |
| PM7_Global_Softness_ev | 0.1966761726816796 |
| PM7_Chemical_Potential_ev | -3.7245 |
| PM7_Electronigativity_ev | 3.7245 |
| PM7_Back_Donation_Energy_ev | -1.271125 |
| PM7_Electrophilicity_ev | 1.3641361244960173 |
| OPENEYE_Name | (1~{S},2~{Z},6~{S},7~{S},11~{S},13~{R},16~{S},17~{S})-16-isopropyl-2,6,13-trimethyl-10-methylene-tetracyclo[9.7.0.0^{3,7}.0^{13,17}]octadec-2-ene |
| SMILES | C12=C(C3CC4C(CCC4(CC3C(=C)CCC1C(CC2)C)C)C(C)C)C |
| Canonical_SMILES | CC([C@@H]1CC[C@]2([C@H]1C[C@H]1[C@H](C2)C(=C)CC[C@@H]2C(=C1C)CC[C@@H]2C)C)C |
| InChI | 1/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-16,19-20,22-24H,4,7-14H2,1-3,5-6H3 |
| InChI_3D | 1S/C25H40/c1-15(2)19-11-12-25(6)14-23-17(4)7-9-20-16(3)8-10-21(20)18(5)22(23)13-24(19)25/h15-16,19-20,22-24H,4,7-14H2,1-3,5-6H3/b21-18-/t16-,19-,20-,22+,23+,24-,25+/m0/s1 |
| AuxInfo | 1/0/N:23,24,21,4,20,22,6,7,8,5,9,10,11,12,25,17,3,2,18,13,1,14,15,16,19/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;d3;s1;s3;s5;s6;;s9;;;s1s8;s2s11;s3s12s14;s11;s7s13;s9s16;s10s12s16;s2;s17;s19;;;s18s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.7071,.7071,0;1,2.4142,0;1.6697,4.031,0;-.309,-.9511,0;1.7071,1.7071,0;.5,-1.5388,0;1.7071,.7071,0;-2.6664,4.3735,0;-1.6787,4.53,0;-1.673,1.9659,0;-.2588,3.3801,0;1,0,0;-.7071,1.7071,0;0,2.4142,0;-1.9319,2.9319,0;1.309,-.9511,0;-2.8229,3.3858,0;-1.2247,3.639,0;-2.3239,.0374,0;2.184,-2.4666,0;-.1234,4.999,0;-4.3836,2.1104,0;-3.8084,.8185,0;-3.45,1.7521,0;1.3653,4.4277,0;2.1654,4.0963,0;-.559,-1.3841,0;-.7658,-.7477,0;1.9571,2.1401,0;2.1901,1.5777,0;.8346,-1.9104,0;.1654,-1.9104,0;2.1901,.8365,0;1.9571,.2741,0;-3.1657,4.3997,0;-2.6926,4.8728,0;-1.8081,5.0129,0;-1.2119,4.7091,0;-1.7166,1.4678,0;-2.1711,1.9223,0;-.2152,3.8782,0;.2393,3.4237,0;.8087,.4619,0;-.2452,1.5158,0;-.483,2.5436,0;-1.4489,2.8024,0;1.7658,-.7477,0;-3.3058,3.5153,0;-2.5152,.4994,0;-2.1326,-.4245,0;-2.7858,-.1539,0;2.617,-2.2166,0;1.751,-2.7166,0;2.434,-2.8996,0;-.512,5.3136,0;.1912,5.3875,0;.2651,4.6843,0;-4.5628,1.6437,0;-4.2044,2.5772,0;-4.8504,2.2896,0;-3.3416,.6393,0;-4.2752,.9977,0;-3.9876,.3517,0;-2.9832,1.5729,0; |
| Duplicates | ChEBI189073 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189073.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189073.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189073.sdf |