| ChEBI28167 (8069) |
| Formula | C15H10O16S3 |
| MW | 542.41 |
| InChIKey | OHGDJKUWKHBWFH-OUPXVBTDNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 44 |
| Number_Heavy_Atoms | 34 |
| Number_Rings | 3 |
| Number_Bonds | 46 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 16 |
| HB_Donor | 5 |
| HB_Acceptor | 12 |
| OpenEye_HB_Donors | 5 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 16 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -4.1 |
| logP | 3.6584 |
| PSA | 286.61 |
| MR | 108.628 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -574.11804 |
| PM7_Total_Energy_ev | -7230.93228 |
| PM7_Electronic_Energy_ev | -57424.19241 |
| PM7_Dipole_Debye | 6.97961 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.085 |
| PM7_LUMO_Energy_ev | -1.716 |
| PM7_COSMO_Area_square_ang | 402.28 |
| PM7_COSMO_Volue_cubic_ang | 480.52 |
| PM7_Electron_Affinity_ev | 1.716 |
| PM7_Ionization_Energy_ev | 10.085 |
| PM7_Energy_Gap_ev | 8.369 |
| PM7_Global_Hardness_ev | 4.1845 |
| PM7_Global_Softness_ev | 0.2389771776795316 |
| PM7_Chemical_Potential_ev | -5.9005 |
| PM7_Electronigativity_ev | 5.9005 |
| PM7_Back_Donation_Energy_ev | -1.046125 |
| PM7_Electrophilicity_ev | 4.160102790058549 |
| OPENEYE_Name | [2-hydroxy-4-(5-hydroxy-4-oxo-3,7-disulfooxy-chromen-2-yl)phenyl] hydrogen sulfate |
| SMILES | c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O |
| Canonical_SMILES | Oc1cc(ccc1OS(=O)(=O)O)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)O)O)OS(=O)(=O)O |
| InChI | 1/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/f/h19,22,25H |
| InChI_3D | 1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27) |
| AuxInfo | 1/1/N:1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,24,25,16,19,20,27,17,18,26,21,22,28,23,30,29,31,33,32,34/E:(19,20,21)(22,23,24)(25,26,27)/F:1,2,3,5,4,6,11,10,12,9,8,7,14,13,15,24,25,16,27,19,20,26,17,18,28,21,22,23,30,29,31,33,32,34/E:(20,21)(23,24)(26,27)/CRV:32.6,33.6,34.6/rA:44nCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOSSSHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;d14;;;;;;;s8s13;s10;s12;;;;s9;s11;s15;d17d18s26s29;d19d20s27s30;d21d22s28s31;s1;s2;s3;s4;s5;s24;s25;s26;s27;s28;/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;2.5998,-1.5032,0;6.5952,4.3759,0;8.5952,4.38,0;-1.8801,.509,0;-2.8853,2.2381,0;3.9866,-1.88,0;5.9866,-1.8853,0;2.6052,1.5109,0;6.9541,.9939,0;.8675,-1.4978,0;7.5931,5.3779,0;-3.2472,.871,0;4.9839,-2.8826,0;7.5972,3.3779,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.5952,4.3779,0;-2.3827,1.3736,0;4.9866,-1.8826,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.3874,1.2435,0;1.3004,-1.748,0;7.1596,5.627,0;-3.2457,.371,0;4.5503,-3.1315,0; |
| Duplicates | ChEBI28167 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28167.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28167.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28167.sdf |