| DB02015_s0_p0_t0 (2265) |
| Formula | C19H21N7O6 |
| MW | 443.42 |
| InChIKey | AUCJIQAFXXWZQT-KTJDFCIINA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 3 |
| Number_Bonds | 56 |
| Rotat_Bonds | 13 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 13 |
| HB_Donor | 7 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 8 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -2.92 |
| logP | 0.6041 |
| PSA | 215.78 |
| MR | 120.162 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -141.37987 |
| PM7_Total_Energy_ev | -5691.51131 |
| PM7_Electronic_Energy_ev | -45012.77273 |
| PM7_Dipole_Debye | 6.36132 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.773 |
| PM7_LUMO_Energy_ev | -0.923 |
| PM7_COSMO_Area_square_ang | 428.64 |
| PM7_COSMO_Volue_cubic_ang | 495.51 |
| PM7_Electron_Affinity_ev | 0.923 |
| PM7_Ionization_Energy_ev | 8.773 |
| PM7_Energy_Gap_ev | 7.85 |
| PM7_Global_Hardness_ev | 3.925 |
| PM7_Global_Softness_ev | 0.25477707006369427 |
| PM7_Chemical_Potential_ev | -4.848 |
| PM7_Electronigativity_ev | 4.848 |
| PM7_Back_Donation_Energy_ev | -0.98125 |
| PM7_Electrophilicity_ev | 2.9940259872611463 |
| OPENEYE_Name | (2~{S})-2-[[4-[(4-hydroxy-2-imino-7,8-dihydropteridin-1-ium-3-id-6-yl)methylamino]benzoyl]amino]pentanedioic acid |
| SMILES | c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)NCC2=Nc3c([n-]c(=N)[nH+]c3NC2)O |
| Canonical_SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1=Nc2c(NC1)[nH]c(=N)[nH]c2O |
| InChI | 1/C19H21N7O6/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/h1-4,12H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/f/h20-22,24-25,27,30-31H |
| InChI_3D | 1S/C19H22N7O6/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/h1-4,12,21-22,25H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,26,30)/t12-/m0/s1 |
| AuxInfo | 1/6/N:1,2,3,4,18,17,16,15,5,6,10,19,13,7,9,12,8,14,11,22,25,23,21,26,24,20,28,31,27,30,29,32/E:(1,2)(3,4)(27,28)(31,32)/F:1,2,3,4,18,17,16,15,5,6,10,19,13,7,9,12,8,14,11,22,25,23,21,26,24,20,31,28,27,30,32,29/E:(1,2)(3,4)/rA:53cCCCCCCCCCCCCCCCCCCCN-NNNN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s5;;;s10;s10;s13;s17;s14s18;s8s11;s7d10;w11;s9s15;d9s11;s6s16;s12s19;d12;d13;d14;s8;s13;s14;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s24;s25;s26;s30;s31;s32;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;2.6038,-.4989,0;1.7358,1.0057,0;;3.4735,1.0079,0;-5.2066,.9978,0;-8.1733,2.8596,0;-7.4374,.1286,0;0,1.0057,0;-.8653,-.5012,0;-7.3066,2.3608,0;-6.4399,1.8621,0;-6.9386,.9953,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;.8679,1.5135,0;2.6012,1.5124,0;-1.7306,-1.0025,0;-6.0719,.4966,0;-5.208,1.9978,0;-9.0386,2.3584,0;-6.9362,-.7367,0;2.6037,-1.4989,0;-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;-.4922,.9179,0;-.1728,1.4749,0;-.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;4.3393,2.0081,0;.8679,2.0135,0;2.5999,2.0124,0;-1.7299,-1.5025,0;-6.0712,-.0034,0;3.0367,-1.749,0;-8.6081,4.109,0;-8.6868,-.3062,0; |
| Duplicates | DB02015_s0_p0_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p0_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p0_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02015_s0_p0_t0.sdf |