| DB03067_t1 (3343) |
| Formula | C28H16N4O11 |
| MW | 584.45 |
| InChIKey | VFYAZSTYKPFSFL-FFKVOMMXNA-L |
| Entry_Date | 2023-09-01 |
| Net_Charge | -2 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 43 |
| Number_Rings | 4 |
| Number_Bonds | 64 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 15 |
| HB_Donor | 4 |
| HB_Acceptor | 10 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 10 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | 4.55 |
| logP | 6.3887 |
| PSA | 233.67 |
| MR | 152.949 |
| ABS | 0.11 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -188.7654 |
| PM7_Total_Energy_ev | -7642.51908 |
| PM7_Electronic_Energy_ev | -65176.94184 |
| PM7_Dipole_Debye | 54.41501 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -2.156 |
| PM7_LUMO_Energy_ev | 0.71 |
| PM7_COSMO_Area_square_ang | 548.15 |
| PM7_COSMO_Volue_cubic_ang | 622.42 |
| PM7_Electron_Affinity_ev | -0.71 |
| PM7_Ionization_Energy_ev | 2.156 |
| PM7_Energy_Gap_ev | 2.866 |
| PM7_Global_Hardness_ev | 1.433 |
| PM7_Global_Softness_ev | 0.6978367062107467 |
| PM7_Chemical_Potential_ev | -0.723 |
| PM7_Electronigativity_ev | 0.723 |
| PM7_Back_Donation_Energy_ev | -0.35825 |
| PM7_Electrophilicity_ev | 0.1823897418004187 |
| OPENEYE_Name | 4-[2,4-bis[(3-nitrobenzoyl)amino]phenoxy]phthalate |
| SMILES | c1cc(cc(c1)N(=O)=O)C(=O)Nc2ccc(c(c2)NC(=O)c3cccc(c3)N(=O)=O)Oc4ccc(c(c4)C(=O)[O-])C(=O)[O-] |
| Canonical_SMILES | O=C(c1cccc(c1)N(=O)=O)Nc1cc(ccc1Oc1ccc(c(c1)C(=O)O)C(=O)O)NC(=O)c1cccc(c1)N(=O)=O |
| InChI | 1/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)/p-2/fC28H16N4O11/h29-30H/q-2 |
| InChI_3D | 1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38) |
| AuxInfo | 1/1/N:1,2,3,4,7,8,6,9,5,10,11,12,14,13,15,16,19,21,22,23,17,18,20,24,25,26,27,28,29,30,31,32,35,36,37,41,38,42,33,39,34,40,43/E:(35,36)(37,38)(39,40)(41,42)/F:m/E:m/CRV:31.5,32.5/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOO-O-OHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;d6;;;;;s3d11;s4d12;s5;s13d17;s6d14;s14;d7s11;d8s12;s9d13;s10d20;s15;s16;s17;s18;s19s25;s20s26;s21;s22;d31;d32;d25;d26;d27;d28;d31;d32;s27;s28;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s30;/rC:-.8675,.4975,0;2.577,-5.5038,0;;2.5858,-4.5038,0;8.4652,.864,0;4.3302,.495,0;-.8675,1.5027,0;3.4446,-6.0115,0;7.5939,.3627,0;5.2,-.0089,0;.8675,1.5027,0;4.3208,-4.514,0;8.4593,-1.1411,0;3.4605,-1.0063,0;.8675,.4975,0;3.4533,-4.0063,0;9.3291,.3602,0;9.3305,-.6398,0;3.4648,-.0063,0;4.3303,-1.5102,0;0,2.0104,0;4.3209,-5.5191,0;7.5866,-.6424,0;5.2044,-1.014,0;1.7328,-.0038,0;3.4577,-3.0063,0;10.1958,.859,0;10.1965,-1.1398,0;2.5995,.495,0;4.3259,-2.5101,0;0,3.0104,0;5.184,-6.0242,0;-.866,3.5104,0;5.1781,-7.0242,0;1.7313,-1.0038,0;2.5939,-2.5025,0;10.1973,1.859,0;11.0626,-.6398,0;.866,3.5104,0;6.0529,-5.5293,0;11.0611,.3577,0;10.1965,-2.1398,0;6.0697,-1.5152,0;-1.3001,.2469,0;2.1422,-5.7506,0;0,-.5,0;2.1542,-4.2512,0;8.4667,1.364,0;4.3302,.995,0;-1.3012,1.7514,0;3.4402,-6.5114,0;7.162,.6146,0;5.6326,.2418,0;1.3012,1.7514,0;4.7546,-4.2653,0;8.46,-1.6411,0;3.0268,-1.255,0;2.6003,.995,0;4.7578,-2.762,0; |
| Duplicates | DB03067_t1 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t1.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t1.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03067_t1.sdf |