| ChEBI194478_s0 (107688) |
| Formula | C20H29O3 |
| MW | 317.45 |
| InChIKey | ZJWNTFRBIBFJFC-LEXBVYGRNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 1 |
| Number_Bonds | 53 |
| Rotat_Bonds | 8 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 2 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.15 |
| logP | 4.6533 |
| PSA | 57.53 |
| MR | 96.9176 |
| ABS | 0.85 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -161.28678 |
| PM7_Total_Energy_ev | -3735.67402 |
| PM7_Electronic_Energy_ev | -28603.15214 |
| PM7_Dipole_Debye | 27.80939 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -4.452 |
| PM7_LUMO_Energy_ev | 2.148 |
| PM7_COSMO_Area_square_ang | 381.09 |
| PM7_COSMO_Volue_cubic_ang | 436.2 |
| PM7_Electron_Affinity_ev | -2.148 |
| PM7_Ionization_Energy_ev | 4.452 |
| PM7_Energy_Gap_ev | 6.6 |
| PM7_Global_Hardness_ev | 3.3 |
| PM7_Global_Softness_ev | 0.30303030303030304 |
| PM7_Chemical_Potential_ev | -1.152 |
| PM7_Electronigativity_ev | 1.152 |
| PM7_Back_Donation_Energy_ev | -0.825 |
| PM7_Electrophilicity_ev | 0.20107636363636364 |
| OPENEYE_Name | (3~{R},4~{E},6~{E},8~{E})-9-[(3~{S})-3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7-dimethyl-nona-4,6,8-trienoate |
| SMILES | C1(=C(C(CCC1(C)C)O)C)C=CC(=CC=CC(C)CC(=O)[O-])C |
| Canonical_SMILES | OC(=O)C[C@H](/C=C/C=C(/C=C/C1=C(C)[C@@H](O)CCC1(C)C)C)C |
| InChI | 1/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/p-1/fC20H29O3/q-1 |
| InChI_3D | 1S/C20H30O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,15,18,21H,11-13H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+/t15-,18-/m0/s1 |
| AuxInfo | 1/1/N:15,18,14,16,17,5,6,7,4,3,10,11,19,8,20,2,1,12,9,13,23,21,22/E:(4,5)(22,23)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;s5;w5;s4w6;;;s10;s2s10;s1s11;s2;s8;s13;s13;;s9;s7s18s19;s9;d9;s12;s3;s4;s5;s6;s7;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s23;/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;-4.1131,-2.3785,0;-3.3742,-7.1094,0;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;-2.8729,-7.9747,0;-4.3742,-7.1109,0;1.7237,.3022,0;-3.6826,-.6278,0;-2.8144,-2.1266,0;-2.8123,-3.6266,0;-4.5443,-3.6291,0;-3.6761,-5.1278,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;.1701,-.4702,0;-.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;2.0447,-.0811,0; |
| Duplicates | ChEBI194478_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194478_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194478_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194478_s0.sdf |