| DB02026 (2280) |
| Formula | C20H22N6O6 |
| MW | 442.43 |
| InChIKey | WXINNGCGSCFUCR-VSFFULORNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 12 |
| HB_Donor | 5 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 12 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.92 |
| logP | 2.6247 |
| PSA | 197.9 |
| MR | 115.075 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -167.31618 |
| PM7_Total_Energy_ev | -5642.43922 |
| PM7_Electronic_Energy_ev | -46714.69669 |
| PM7_Dipole_Debye | 5.79285 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.356 |
| PM7_LUMO_Energy_ev | -0.263 |
| PM7_COSMO_Area_square_ang | 423.77 |
| PM7_COSMO_Volue_cubic_ang | 494.18 |
| PM7_Electron_Affinity_ev | 0.263 |
| PM7_Ionization_Energy_ev | 8.356 |
| PM7_Energy_Gap_ev | 8.093 |
| PM7_Global_Hardness_ev | 4.0465 |
| PM7_Global_Softness_ev | 0.24712714691708884 |
| PM7_Chemical_Potential_ev | -4.3095 |
| PM7_Electronigativity_ev | 4.3095 |
| PM7_Back_Donation_Energy_ev | -1.011625 |
| PM7_Electrophilicity_ev | 2.294796768812554 |
| OPENEYE_Name | (2~{S})-2-[[4-[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid |
| SMILES | c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C)Cc2coc3c2c(nc(n3)N)N |
| Canonical_SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1coc2c1c(N)nc(n2)N)C |
| InChI | 1/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/f/h23,27,30H,21-22H2 |
| InChI_3D | 1S/C20H22N6O6/c1-26(8-11-9-32-18-15(11)16(21)24-20(22)25-18)12-4-2-10(3-5-12)17(29)23-13(19(30)31)6-7-14(27)28/h2-5,9,13H,6-8H2,1H3,(H,23,29)(H,27,28)(H,30,31)(H4,21,22,24,25)/t13-/m0/s1 |
| AuxInfo | 1/1/N:16,1,2,3,4,19,18,17,5,7,8,9,20,14,6,10,13,11,15,12,23,24,25,21,22,26,28,31,27,29,32,30/E:(2,3)(4,5)(27,28)(30,31)/F:16,1,2,3,4,19,18,17,5,7,8,9,20,14,6,10,13,11,15,12,23,24,25,21,22,26,31,28,27,32,29,30/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;d6;s6;;s7;;;;s8;s14;s18;s15s19;s10d12;d11s12;s10;s12;s13s20;s9s16s17;d13;d14;d15;s5s11;s14;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s23;s24;s24;s25;s31;s32;/rC:5.5893,-3.5858,0;5.9501,-1.8887,0;4.6061,-3.3767,0;4.9669,-1.6796,0;3.2858,.5023,0;1.736,-.0012,0;6.2563,-2.8407,0;2.6938,-.3125,0;4.2899,-2.4226,0;.868,-.4978,0;1.736,1.0058,0;0,1.0058,0;7.2345,-3.0486,0;10.6301,-3.9075,0;9.0897,-1.5354,0;2.6426,-2.9578,0;3.0028,-1.2636,0;9.6519,-3.6996,0;8.6738,-3.4916,0;8.8818,-2.5135,0;;.868,1.5138,0;.8675,-1.4978,0;-.8675,1.5032,0;7.9036,-2.3055,0;3.3117,-2.2146,0;7.5434,-3.9997,0;11.2992,-3.1644,0;8.3466,-.8662,0;2.6938,1.3169,0;10.9391,-4.8586,0;10.0408,-1.2264,0;5.7445,-4.0611,0;6.2852,-1.5176,0;4.2726,-3.7493,0;4.8138,-1.2037,0;3.7858,.5023,0;3.0141,-3.2923,0;2.271,-2.6232,0;2.308,-3.3293,0;3.4783,-1.1091,0;2.5272,-1.4181,0;9.7559,-3.2105,0;9.548,-4.1887,0;8.1847,-3.3876,0;8.5698,-3.9807,0;9.3708,-2.6175,0;1.3004,-1.748,0;.4343,-1.7476,0;-1.2998,1.252,0;-.869,2.0032,0;7.7491,-1.83,0;11.4281,-4.9626,0;10.1448,-.7373,0; |
| Duplicates | DB02026 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02026.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02026.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02026.sdf |