| DB00158_t0 (72) |
| Formula | C19H19N7O6 |
| MW | 441.4 |
| InChIKey | OVBPIULPVIDEAO-LPCLNUNNNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 51 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 53 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 13 |
| HB_Donor | 6 |
| HB_Acceptor | 8 |
| OpenEye_HB_Donors | 7 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 6 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -1.41 |
| logP | 1.0003 |
| PSA | 213.28 |
| MR | 111.919 |
| ABS | 0.17 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -151.35499 |
| PM7_Total_Energy_ev | -5665.31029 |
| PM7_Electronic_Energy_ev | -44052.12558 |
| PM7_Dipole_Debye | 9.85418 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.69 |
| PM7_LUMO_Energy_ev | -1.562 |
| PM7_COSMO_Area_square_ang | 424.2 |
| PM7_COSMO_Volue_cubic_ang | 481.44 |
| PM7_Electron_Affinity_ev | 1.562 |
| PM7_Ionization_Energy_ev | 8.69 |
| PM7_Energy_Gap_ev | 7.128 |
| PM7_Global_Hardness_ev | 3.564 |
| PM7_Global_Softness_ev | 0.28058361391694725 |
| PM7_Chemical_Potential_ev | -5.126 |
| PM7_Electronigativity_ev | 5.126 |
| PM7_Back_Donation_Energy_ev | -0.891 |
| PM7_Electrophilicity_ev | 3.68629012345679 |
| OPENEYE_Name | (2~{S})-2-[[4-[(2-amino-4-oxo-1~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| SMILES | c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCc2cnc3c(n2)c(=O)nc([nH]3)N |
| Canonical_SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N |
| InChI | 1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/f/h24-25,27,31H,20H2 |
| InChI_3D | 1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 |
| AuxInfo | 1/1/N:1,2,3,4,18,17,16,5,6,7,9,19,14,8,10,13,11,15,12,24,25,20,21,26,23,22,29,31,28,27,30,32/E:(1,2)(3,4)(27,28)(31,32)/F:1,2,3,4,18,17,16,5,6,7,9,19,14,8,10,13,11,15,12,24,25,20,21,26,23,22,31,29,28,27,32,30/E:(1,2)(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;;d5;s8;s8;;s6;;;s9;s14;s17;s15s18;s5d10;d8s9;s11d12;s10s12;s12;s7s16;s13s19;d11;d13;d14;d15;s14;s15;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s18;s19;s23;s24;s24;s25;s26;s31;s32;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;.8679,1.5135,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;4.3394,1.5081,0;-1.7306,-1.0025,0;-6.0719,.4966,0;2.6037,-1.4989,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;-8.1748,3.8596,0;-8.4374,.1272,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;-7.556,1.9275,0;-7.0572,2.7942,0;-6.1905,2.2954,0;-6.0065,1.6127,0;-7.372,1.2447,0;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;-8.6081,4.109,0;-8.6868,-.3062,0; |
| Duplicates | DB00158_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00158_t0.sdf |