| DB03442_t0 (3724) |
| Formula | C18H16N4O9S2 |
| MW | 496.47 |
| InChIKey | NOQURKNIKJDEPW-MZNWULFMNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 49 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 51 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 13 |
| HB_Donor | 4 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 4 |
| OpenEye_HB_Acceptors | 6 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.26 |
| logP | 4.9633 |
| PSA | 225.57 |
| MR | 112.814 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -223.07085 |
| PM7_Total_Energy_ev | -6180.19531 |
| PM7_Electronic_Energy_ev | -48436.96177 |
| PM7_Dipole_Debye | 1.45106 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.501 |
| PM7_LUMO_Energy_ev | -1.592 |
| PM7_COSMO_Area_square_ang | 440.61 |
| PM7_COSMO_Volue_cubic_ang | 502.89 |
| PM7_Electron_Affinity_ev | 1.592 |
| PM7_Ionization_Energy_ev | 9.501 |
| PM7_Energy_Gap_ev | 7.909 |
| PM7_Global_Hardness_ev | 3.9545 |
| PM7_Global_Softness_ev | 0.252876469844481 |
| PM7_Chemical_Potential_ev | -5.5465 |
| PM7_Electronigativity_ev | 5.5465 |
| PM7_Back_Donation_Energy_ev | -0.988625 |
| PM7_Electrophilicity_ev | 3.889703154633961 |
| OPENEYE_Name | 2-[(~{E})-[5-hydroxy-3-methyl-1-(2-methyl-4-sulfo-phenyl)pyrazol-4-yl]azo]-4-sulfo-benzoic acid |
| SMILES | c1cc(cc(c1C(=O)O)N=Nc2c(nn(c2O)c3ccc(cc3C)S(=O)(=O)O)C)S(=O)(=O)O |
| Canonical_SMILES | Cc1cc(ccc1n1nc(c(c1O)/N=N/c1cc(ccc1C(=O)O)S(=O)(=O)O)C)S(=O)(=O)O |
| InChI | 1/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/f/h24,26,29H |
| InChI_3D | 1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+ |
| AuxInfo | 1/1/N:17,18,3,4,1,2,5,6,8,14,12,13,7,9,11,10,15,16,20,21,19,22,28,23,29,24,25,30,26,27,31,32,33/E:(24,25)(26,27,28)(29,30,31)/F:17,18,3,4,1,2,5,6,8,14,12,13,7,9,11,10,15,16,20,21,19,22,28,29,23,30,24,25,31,26,27,32,33/E:(27,28)(30,31)/CRV:32.6,33.6/rA:49nCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOSSHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s5;s6d7;;s2d8;s4d5;s3d6;s10;d10;s7;s8;s14;d14;s9;s10w20;s11s15s19;d16;;;;;s15;s16;;;s12d24d25s30;s13d26d27s31;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s28;s29;s30;s31;/rC:-.9533,-4.2561,0;3.0051,.5871,0;-1.953,-4.1512,0;3.9615,.8964,0;3.4277,2.5473,0;-1.7719,-2.4256,0;-.3679,-3.4453,0;2.4712,2.238,0;-.7722,-2.5306,0;;2.2648,1.2595,0;4.1777,1.8781,0;-2.3673,-3.2354,0;-.3065,.9518,0;1.0015,0,0;.6266,-3.5497,0;1.7281,2.9071,0;-1.2577,1.2604,0;.5008,1.5426,0;-.1833,-1.7223,0;-.5888,-.8082,0;1.3133,.9518,0;1.0335,-4.4631,0;5.4368,1.2342,0;4.8215,3.1372,0;-3.4663,-4.1255,0;-3.2575,-2.1365,0;1.5883,-.8097,0;1.2143,-2.7406,0;6.0806,2.4934,0;-4.3564,-3.0266,0;5.1292,2.1857,0;-3.3619,-3.131,0;-.7492,-4.7125,0;2.8997,.0984,0;-2.2456,-4.5566,0;4.3316,.5602,0;3.5309,3.0365,0;-1.9739,-1.9683,0;2.0626,3.2787,0;1.3935,2.5355,0;1.3565,3.2416,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.0856,-.7581,0;1.7115,-2.7928,0;6.4517,2.1583,0;-4.6503,-3.4312,0; |
| Duplicates | DB03442_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03442_t0.sdf |