| ChEBI191433 (105242) |
| Formula | C21H18O13 |
| MW | 478.37 |
| InChIKey | OUQZCILJSVDJFB-SREBMQDQNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 52 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 4 |
| Number_Bonds | 55 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 5 |
| ONatoms | 13 |
| HB_Donor | 8 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -1.95 |
| logP | -0.4466 |
| PSA | 227.58 |
| MR | 110.767 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -464.27221 |
| PM7_Total_Energy_ev | -6660.12578 |
| PM7_Electronic_Energy_ev | -53058.30632 |
| PM7_Dipole_Debye | 1.8334 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.079 |
| PM7_LUMO_Energy_ev | -1.214 |
| PM7_COSMO_Area_square_ang | 426.96 |
| PM7_COSMO_Volue_cubic_ang | 483.12 |
| PM7_Electron_Affinity_ev | 1.214 |
| PM7_Ionization_Energy_ev | 9.079 |
| PM7_Energy_Gap_ev | 7.865 |
| PM7_Global_Hardness_ev | 3.9325 |
| PM7_Global_Softness_ev | 0.25429116338207247 |
| PM7_Chemical_Potential_ev | -5.1465 |
| PM7_Electronigativity_ev | 5.1465 |
| PM7_Back_Donation_Energy_ev | -0.983125 |
| PM7_Electrophilicity_ev | 3.3676366497139223 |
| OPENEYE_Name | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-chromen-2-yl)phenoxy]tetrahydropyran-2-carboxylic acid |
| SMILES | c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O |
| Canonical_SMILES | Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O |
| InChI | 1/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/f/h30H |
| InChI_3D | 1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,5,4,6,11,10,12,9,8,7,14,19,15,18,20,13,17,16,21,27,26,28,22,32,29,31,33,23,30,24,34,25/E:(30,31)/F:1,2,3,5,4,6,11,10,12,9,8,7,14,19,15,18,20,13,17,16,21,27,26,28,22,32,29,31,33,30,23,24,34,25/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;s19;s20;d14;d16;s8s13;s17s21;s10;s11;s12;s15;s16;s18;s19;s20;s9s21;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;s32;s33;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.2236,3.8451,0;8.5732,4.6048,0;8.2237,5.5473,0;7.2374,5.7121,0;6.597,4.9441,0;6.9464,4.0016,0;2.5998,-1.5032,0;8.8909,2.9021,0;2.6052,1.5109,0;7.9363,3.8271,0;6.9541,.9939,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;10.2066,4.0286,0;8.2099,7.2972,0;5.7175,6.5795,0;5.7335,4.4397,0;6.9485,3.0016,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;9.0042,4.8582,0;8.7155,5.6375,0;7.4051,6.1832,0;6.274,5.3258,0;6.4544,3.9128,0;7.3874,1.2435,0;-1.2998,1.2518,0;1.3004,-1.748,0;4.3394,-1.0059,0;10.5318,3.6488,0;8.6409,7.5506,0;5.715,7.0795,0;5.2992,4.6875,0; |
| Duplicates | ChEBI191433 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191433.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191433.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191433.sdf |