| DB16620 (13047) |
| Formula | C20H21N7O6 |
| MW | 455.43 |
| InChIKey | HLIXOCXUWGDBNP-KLZMSUEENA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 13 |
| HB_Donor | 5 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.37 |
| logP | 0.9516 |
| PSA | 204.49 |
| MR | 116.82 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -165.66197 |
| PM7_Total_Energy_ev | -5815.26955 |
| PM7_Electronic_Energy_ev | -51512.7063 |
| PM7_Dipole_Debye | 7.89592 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.549 |
| PM7_LUMO_Energy_ev | -1.492 |
| PM7_COSMO_Area_square_ang | 399.65 |
| PM7_COSMO_Volue_cubic_ang | 513.43 |
| PM7_Electron_Affinity_ev | 1.492 |
| PM7_Ionization_Energy_ev | 8.549 |
| PM7_Energy_Gap_ev | 7.057 |
| PM7_Global_Hardness_ev | 3.5285 |
| PM7_Global_Softness_ev | 0.28340654669122856 |
| PM7_Chemical_Potential_ev | -5.0205 |
| PM7_Electronigativity_ev | 5.0205 |
| PM7_Back_Donation_Energy_ev | -0.882125 |
| PM7_Electrophilicity_ev | 3.5716905554768315 |
| OPENEYE_Name | (2~{S})-2-[[4-[(2-amino-4-oxo-3~{H}-pteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid |
| SMILES | c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N(C)Cc2cnc3c(n2)c(=O)[nH]c(n3)N |
| Canonical_SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(=O)[nH]c(n2)N)C |
| InChI | 1/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/f/h24,26,28,32H,21H2 |
| InChI_3D | 1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1 |
| AuxInfo | 1/1/N:16,1,2,3,4,19,18,5,17,6,9,7,20,14,8,10,13,11,15,12,25,21,22,26,23,24,27,30,32,29,28,31,33/E:(2,3)(4,5)(28,29)(32,33)/F:16,1,2,3,4,19,18,5,17,6,9,7,20,14,8,10,13,11,15,12,25,21,22,26,23,24,27,32,30,29,28,33,31/E:(2,3)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;;;;s9;s14;s18;s15s19;s5d10;d8s9;s10d12;s11s12;s12;s13s20;s7s16s17;d11;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s24;s25;s25;s26;s32;s33;/rC:-2.5946,-3.5166,0;-.8596,-3.5141,0;-2.596,-2.5114,0;-.861,-2.5089,0;0,1.0057,0;-1.7264,-4.0129,0;-1.7292,-2.0025,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7249,-5.0129,0;-.8525,-9.5116,0;.1432,-6.5102,0;-2.5974,-.5037,0;-.8653,-.5012,0;-.8539,-8.5116,0;-.8554,-7.5116,0;-.8568,-6.5116,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.8582,-5.5116,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-2.5902,-5.5141,0;.0142,-10.0104,0;.642,-5.6435,0;-1.7178,-10.0129,0;.6445,-7.3755,0;-3.0268,-3.7678,0;-.4266,-3.7641,0;-3.0301,-2.2633,0;-.4276,-2.2596,0;-.4337,1.2544,0;-2.8467,-.9371,0;-2.348,-.0703,0;-3.0307,-.2543,0;-.6147,-.9339,0;-1.1159,-.0686,0;-.3539,-8.5109,0;-1.3539,-8.5123,0;-.3554,-7.5109,0;-1.3554,-7.5123,0;-1.3568,-6.5123,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4255,-5.261,0;-1.7171,-10.5128,0;1.1445,-7.3748,0; |
| Duplicates | DB16620 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16620.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16620.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16620.sdf |