| ChEBI34663_t0 (11148) |
| Formula | C14H10N2O10S2 |
| MW | 430.36 |
| InChIKey | UETHPMGVZHBAFB-GWZBNUJDNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 40 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 41 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 12 |
| HB_Donor | 2 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -2.36 |
| logP | 5.1576 |
| PSA | 224.82 |
| MR | 96.0126 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -193.30569 |
| PM7_Total_Energy_ev | -5526.97424 |
| PM7_Electronic_Energy_ev | -39389.1335 |
| PM7_Dipole_Debye | 0.01784 |
| PM7_Point_Group | Ci |
| PM7_HOMO_Energy_ev | -11.118 |
| PM7_LUMO_Energy_ev | -1.987 |
| PM7_COSMO_Area_square_ang | 360.35 |
| PM7_COSMO_Volue_cubic_ang | 418.81 |
| PM7_Electron_Affinity_ev | 1.987 |
| PM7_Ionization_Energy_ev | 11.118 |
| PM7_Energy_Gap_ev | 9.131 |
| PM7_Global_Hardness_ev | 4.5655 |
| PM7_Global_Softness_ev | 0.21903405979629834 |
| PM7_Chemical_Potential_ev | -6.5525 |
| PM7_Electronigativity_ev | 6.5525 |
| PM7_Back_Donation_Energy_ev | -1.141375 |
| PM7_Electrophilicity_ev | 4.702141742415946 |
| OPENEYE_Name | 5-nitro-2-[(~{E})-2-(4-nitro-2-sulfo-phenyl)vinyl]benzenesulfonic acid |
| SMILES | c1cc(cc(c1C=Cc2ccc(cc2S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-] |
| Canonical_SMILES | O[N](=O)c1ccc(c(c1)S(=O)(=O)O)/C=C/c1ccc(cc1S(=O)(=O)O)[N](=O)O |
| InChI | 1/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/f/h21,24H |
| InChI_3D | 1S/C14H12N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,17,18)(H,19,20)(H,21,22,23)(H,24,25,26)/b2-1+ |
| AuxInfo | 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,19,18,20,21,22,25,23,24,26,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22,23,24,25,26)(27,28)/gE:(1,2)/F:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,19,18,20,25,21,22,26,23,24,27,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,24)(22,23,25,26)(27,28)/CRV:15.5,16.5,27.6,28.6/rA:38nCCCCCCCCCCCCCCN+N+O-O-OOOOOOOOSSHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;s7;s8w13;s9;s10;s15;s16;d15;d16;;;;;;;s11d21d22s25;s12d23d24s26;s1;s2;s3;s4;s5;s6;s13;s14;s25;s26;/rC:-.8675,.4975,0;-4.7683,3.7464,0;;-5.6358,4.2439,0;.8675,1.5027,0;-6.5033,2.7412,0;-.8675,1.5027,0;-4.7683,2.7412,0;.8675,.4975,0;-6.5033,3.7464,0;0,2.0104,0;-5.6358,2.2335,0;-2.3856,2.3732,0;-3.2502,1.8707,0;1.7328,-.0038,0;-7.3686,4.2477,0;2.5995,.495,0;-8.2353,3.7489,0;1.7313,-1.0038,0;-7.3671,5.2477,0;-1,3.0104,0;1,3.0104,0;-4.6358,1.2335,0;-6.6358,1.2335,0;0,4.0104,0;-5.6358,.2335,0;0,3.0104,0;-5.6358,1.2335,0;-1.3001,.2469,0;-4.3356,3.997,0;0,-.5,0;-5.6358,4.7439,0;1.3012,1.7514,0;-6.937,2.4925,0;-2.3871,2.8732,0;-3.2487,1.3707,0;-.433,4.2604,0;-5.2028,-.0165,0; |
| Duplicates | ChEBI34663_t0;ChEBI36662_t0;ChEBI36663_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34663_t0.sdf |