| ChEBI189920_m1_s0_t0 (104035) |
| Formula | C16H11N4O9S2 |
| MW | 467.4 |
| InChIKey | RFKITWRHKUYMRJ-SJVAORLWNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 43 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 3 |
| Number_Bonds | 45 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 13 |
| HB_Donor | 3 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 9 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -4.02 |
| logP | 2.7819 |
| PSA | 220.19 |
| MR | 109.685 |
| ABS | 0.11 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -253.75115 |
| PM7_Total_Energy_ev | -5868.80218 |
| PM7_Electronic_Energy_ev | -42355.36505 |
| PM7_Dipole_Debye | 31.92846 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -6.284 |
| PM7_LUMO_Energy_ev | 0.177 |
| PM7_COSMO_Area_square_ang | 413.08 |
| PM7_COSMO_Volue_cubic_ang | 460.52 |
| PM7_Electron_Affinity_ev | -0.177 |
| PM7_Ionization_Energy_ev | 6.284 |
| PM7_Energy_Gap_ev | 6.461 |
| PM7_Global_Hardness_ev | 3.2305 |
| PM7_Global_Softness_ev | 0.3095496053242532 |
| PM7_Chemical_Potential_ev | -3.0535 |
| PM7_Electronigativity_ev | 3.0535 |
| PM7_Back_Donation_Energy_ev | -0.807625 |
| PM7_Electrophilicity_ev | 1.4430989397926017 |
| OPENEYE_Name | 4-[(~{E})-[(4~{R})-3-carboxy-5-oxo-1-(4-sulfophenyl)-4~{H}-pyrazol-4-yl]azo]benzenesulfonate |
| SMILES | c1cc(ccc1N=NC2C(=NN(C2=O)c3ccc(cc3)S(=O)(=O)O)C(=O)O)S(=O)(=O)[O-] |
| Canonical_SMILES | OC(=O)C1=NN(C(=O)[C@@H]1/N=N/c1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O |
| InChI | 1/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/p-1/fC16H11N4O9S2/h22,27H/q-1 |
| InChI_3D | 1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+/t13-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,18,19,17,20,22,23,28,21,24,25,26,27,29,30,31/E:(1,2)(3,4)(5,6)(7,8)(22,23)(24,25,26)(27,28,29)/F:1,2,3,4,5,6,7,8,9,10,11,12,16,13,14,15,18,19,17,20,22,28,23,21,24,25,29,26,27,30,31/E:(1,2)(3,4)(5,6)(7,8)(24,25,26)(28,29)/CRV:30.6,31.6/rA:42cCCCCCCCCCCCCCCCCNNNNO-OOOOOOOOSSHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s13s14;d13;s9;s16w18;s10s14s17;;d14;d15;;;;;s15;;s11s21d24d25;s12d26d27s29;s1;s2;s3;s4;s5;s6;s7;s8;s16;s28;s29;/rC:-1.4135,-3.161,0;.3122,-2.9812,0;2.4712,2.238,0;3.0051,.5871,0;-1.3093,-4.1608,0;.4164,-3.981,0;3.4277,2.5473,0;3.9615,.8964,0;-.6022,-2.5763,0;2.2648,1.2595,0;-.3938,-4.5759,0;4.1777,1.8781,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;;.5008,1.5426,0;-.7059,-1.5817,0;.1037,-.9946,0;1.3133,.9518,0;-.1865,-6.5651,0;1.5883,-.8097,0;-1.466,2.2385,0;-1.2848,-5.6741,0;.7045,-5.4668,0;4.8215,3.1372,0;5.4368,1.2342,0;-2.0006,.591,0;6.0806,2.4934,0;-.2902,-5.5705,0;5.1292,2.1857,0;-1.8698,-2.9566,0;.7165,-2.6871,0;2.0997,2.5725,0;2.8997,.0984,0;-1.7149,-4.4532,0;.8736,-4.1834,0;3.5309,3.0365,0;4.3316,.5602,0;-.4893,-.1031,0;-2.4761,.7453,0;6.1853,2.9823,0; |
| Duplicates | ChEBI189920_m1_s0_t0;ChEBI189920_m2_s0_t0;ChEBI189920_m3_s0_t0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189920_m1_s0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189920_m1_s0_t0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189920_m1_s0_t0.sdf |