| ChEBI194182_s0 (107477) |
| Formula | C20H30O |
| MW | 286.46 |
| InChIKey | YBLASMZMTCDCLQ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 1 |
| Number_Bonds | 51 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.05 |
| logP | 5.7968 |
| PSA | 17.07 |
| MR | 94.184 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -36.30681 |
| PM7_Total_Energy_ev | -3156.59679 |
| PM7_Electronic_Energy_ev | -24205.18621 |
| PM7_Dipole_Debye | 4.2865 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.503 |
| PM7_LUMO_Energy_ev | -0.303 |
| PM7_COSMO_Area_square_ang | 366.12 |
| PM7_COSMO_Volue_cubic_ang | 415.89 |
| PM7_Electron_Affinity_ev | 0.303 |
| PM7_Ionization_Energy_ev | 8.503 |
| PM7_Energy_Gap_ev | 8.2 |
| PM7_Global_Hardness_ev | 4.1 |
| PM7_Global_Softness_ev | 0.24390243902439024 |
| PM7_Chemical_Potential_ev | -4.403 |
| PM7_Electronigativity_ev | 4.403 |
| PM7_Back_Donation_Energy_ev | -1.025 |
| PM7_Electrophilicity_ev | 2.3641962195121953 |
| OPENEYE_Name | (3~{R},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienal |
| SMILES | C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(C)CC=O)C |
| Canonical_SMILES | O=CC[C@H](/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C |
| InChI | 1/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,15,17H,7,10,13-14H2,1-5H3 |
| InChI_3D | 1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,15,17H,7,10,13-14H2,1-5H3/b9-6+,12-11+,16-8+/t17-/m0/s1 |
| AuxInfo | 1/0/N:15,18,14,16,17,5,11,6,7,10,4,3,19,12,8,9,20,2,1,13,21/E:(4,5)/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s5;w5;;s4w6;s2;s10;s11;s1s12;s2;s9;s13;s13;;s8;s7s18s19;d8;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-1.735,0,0;-.8675,-.4975,0;-3.2493,-.8772,0;-3.2478,-1.8772,0;-3.2449,-3.8772,0;-4.1117,-3.3785,0;-3.2435,-4.8772,0;-3.3742,-7.1094,0;-4.1131,-2.3785,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-4.9799,-1.8797,0;-2.7195,.8296,0;-2.34,2.6473,0;-1.878,-4.5092,0;-2.8755,-6.2427,0;-2.3767,-5.3759,0;-4.3742,-7.1109,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8123,-3.6266,0;-4.5443,-3.6291,0;-3.6761,-5.1278,0;-3.1236,-7.5421,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-5.2292,-2.3131,0;-4.7305,-1.4463,0;-5.4132,-1.6303,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-2.3114,-4.2598,0;-1.4446,-4.7586,0;-1.6286,-4.0758,0;-3.3088,-5.9933,0;-2.4421,-6.4921,0;-1.9433,-5.6253,0; |
| Duplicates | ChEBI194182_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194182_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194182_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194182_s0.sdf |