| ChEBI182717_s0 (97712) |
| Formula | C21H30O8 |
| MW | 410.46 |
| InChIKey | PUUYULQKNFTVDK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 1 |
| Number_Bonds | 59 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 6 |
| ONatoms | 8 |
| HB_Donor | 4 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 8 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.01 |
| logP | 0.2746 |
| PSA | 133.52 |
| MR | 106.008 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -295.01868 |
| PM7_Total_Energy_ev | -5344.9902 |
| PM7_Electronic_Energy_ev | -47504.56215 |
| PM7_Dipole_Debye | 5.22894 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.849 |
| PM7_LUMO_Energy_ev | -0.271 |
| PM7_COSMO_Area_square_ang | 408.24 |
| PM7_COSMO_Volue_cubic_ang | 509.14 |
| PM7_Electron_Affinity_ev | 0.271 |
| PM7_Ionization_Energy_ev | 9.849 |
| PM7_Energy_Gap_ev | 9.578 |
| PM7_Global_Hardness_ev | 4.789 |
| PM7_Global_Softness_ev | 0.20881186051367717 |
| PM7_Chemical_Potential_ev | -5.06 |
| PM7_Electronigativity_ev | 5.06 |
| PM7_Back_Donation_Energy_ev | -1.19725 |
| PM7_Electrophilicity_ev | 2.6731676759239926 |
| OPENEYE_Name | [(1~{R},2~{R},3~{S},4~{R},5~{S})-3-hydroxy-4-[1-(hydroxymethyl)vinyl]-2-(1-methoxycarbonylvinyl)-5-methyl-5-vinyl-cyclohexyl] (3~{R})-3,4-dihydroxy-2-methylene-butanoate |
| SMILES | C=CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)OC(=O)C(=C)C(CO)O)C |
| Canonical_SMILES | OCC(=C)[C@@H]1[C@H](O)[C@H]([C@@H](C[C@@]1(C)C=C)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)OC |
| InChI | 1/C21H30O8/c1-7-21(5)8-15(29-20(27)12(3)14(24)10-23)16(13(4)19(26)28-6)18(25)17(21)11(2)9-22/h7,14-18,22-25H,1-4,8-10H2,5-6H3 |
| InChI_3D | 1S/C21H30O8/c1-7-21(5)8-15(29-20(27)12(3)14(24)10-23)16(13(4)19(26)28-6)18(25)17(21)11(2)9-22/h7,14-18,22-25H,1-4,8-10H2,5-6H3/t14-,15+,16-,17+,18+,21+/m0/s1 |
| AuxInfo | 1/0/N:1,4,3,2,17,18,5,11,19,20,8,7,6,21,14,12,13,15,9,10,16,25,26,27,24,22,23,29,28/rA:59cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s6;s7;;s6;s8;s11s12;s12s13;s5s11s13;s16;;s8;;s7s20;d9;d10;s15;s19;s20;s21;s10s14;s9s18;s1;s1;s2;s2;s3;s3;s4;s4;s5;s11;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;/rC:-2.112,3.1732,0;.2991,-1.706,0;-1.8881,-2.3236,0;.8327,3.9134,0;-1.1275,3.3488,0;.642,-.7667,0;-2.5324,-1.5588,0;1.4725,3.1448,0;1.627,-.594,0;-2.1922,-.6184,0;-.8675,1.5027,0;;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;.6443,2.7752,0;3.254,-1.1879,0;2.458,3.3146,0;-4.5013,-1.9099,0;-3.5168,-1.7343,0;1.97,.3454,0;-2.8364,.1464,0;2.5912,.7997,0;3.4435,3.4843,0;-5.4858,-2.0854,0;-3.6924,-.7498,0;-1.2077,-.4429,0;2.2691,-1.3606,0;-2.4341,3.5556,0;-2.2821,2.703,0;-.1934,-1.7924,0;.6201,-2.0894,0;-2.0582,-2.7937,0;-1.3959,-2.2358,0;1.0056,4.3825,0;.34,3.8285,0;-.9574,3.8189,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.321,-.3833,0;1.3597,1.4149,0;-1.36,.5838,0;1.0376,.0273,0;.2619,3.0973,0;1.0267,2.453,0;.9664,3.1576,0;3.1677,-.6955,0;3.3404,-1.6804,0;3.7465,-1.1016,0;2.5429,2.8218,0;2.3731,3.8073,0;-4.5891,-1.4176,0;-4.4135,-2.4021,0;-3.4291,-2.2265,0;2.7627,1.2694,0;3.7634,3.1001,0;-5.8079,-1.703,0;-4.1626,-.5797,0; |
| Duplicates | ChEBI182717_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182717_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182717_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182717_s0.sdf |