| DB02301_t0 (2568) |
| Formula | C20H21N7O6 |
| MW | 455.43 |
| InChIKey | BHJAPJNOACHPNI-MHJVSOCWNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 54 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 4 |
| Number_Bonds | 57 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 2 |
| ONatoms | 13 |
| HB_Donor | 5 |
| HB_Acceptor | 6 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 5 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -1.88 |
| logP | 0.3062 |
| PSA | 194.31 |
| MR | 127.142 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -137.77052 |
| PM7_Total_Energy_ev | -5814.48085 |
| PM7_Electronic_Energy_ev | -46772.03672 |
| PM7_Dipole_Debye | 12.54635 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -8.425 |
| PM7_LUMO_Energy_ev | -1.154 |
| PM7_COSMO_Area_square_ang | 438.64 |
| PM7_COSMO_Volue_cubic_ang | 489.11 |
| PM7_Electron_Affinity_ev | 1.154 |
| PM7_Ionization_Energy_ev | 8.425 |
| PM7_Energy_Gap_ev | 7.271 |
| PM7_Global_Hardness_ev | 3.6355 |
| PM7_Global_Softness_ev | 0.2750653280154037 |
| PM7_Chemical_Potential_ev | -4.7895 |
| PM7_Electronigativity_ev | 4.7895 |
| PM7_Back_Donation_Energy_ev | -0.908875 |
| PM7_Electrophilicity_ev | 3.1549044491816804 |
| OPENEYE_Name | (2~{R})-2-[[4-[(6~{a}~{S},10~{S})-3-amino-1-oxo-4,6~{a},7,9-tetrahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid |
| SMILES | c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)O)N2CC3C=Nc4c(c(=O)nc([nH]4)N)N3C2 |
| Canonical_SMILES | OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N1C[C@@H]2N(C1)c1c(N=C2)[nH]c(nc1=O)N |
| InChI | 1/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/f/h23-24,28,32H,21H2 |
| InChI_3D | 1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13H,5-6,8-9H2,(H,23,30)(H,28,29)(H,32,33)(H3,21,24,25,31)/t12-,13-/m1/s1 |
| AuxInfo | 1/1/N:1,2,3,4,19,18,7,15,16,5,6,17,20,13,8,9,12,10,14,11,26,21,27,23,22,24,25,30,32,29,28,31,33/E:(1,2)(3,4)(28,29)(32,33)/F:1,2,3,4,19,18,7,15,16,5,6,17,20,13,8,9,12,10,14,11,26,21,27,23,22,24,25,32,30,29,28,33,31/E:(1,2)(3,4)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d8;s8;;s5;;;;;s7s15;s13;s18;s14s19;d7s9;s10d11;s9s11;s6s15s16;s8s16s17;s11;s12s20;d10;d12;d13;d14;s13;s14;s1;s2;s3;s4;s7;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s23;s26;s26;s27;s32;s33;/rC:5.8303,4.3359,0;4.3305,5.2083,0;5.3249,3.467,0;3.8251,4.3393,0;5.3305,5.2021,0;4.3198,3.4643,0;3.4748,.0022,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;5.8333,6.0666,0;7.3472,10.3919,0;4.9745,8.3014,0;4.224,1.6775,0;2.814,2.4976,0;3.4726,1.0054,0;6.8444,9.5274,0;6.3416,8.663,0;5.8389,7.7986,0;2.6038,-.4989,0;0,1.0056,0;.8679,-.4978,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;5.3361,6.9342,0;.8679,2.5134,0;6.8333,6.0634,0;6.85,11.2595,0;4.1068,7.8042,0;8.3472,10.3887,0;4.9777,9.3014,0;6.3303,4.3351,0;4.0826,5.6424,0;5.5748,3.034,0;3.3252,4.3424,0;3.9079,-.2477,0;4.6578,1.9261,0;4.5166,1.272,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7557,0;6.4122,9.7788,0;7.2766,9.2761,0;5.9094,8.9144,0;6.7739,8.4116,0;6.2711,7.5472,0;.8677,-.9978,0;-.8646,-1.0012,0;-1.2987,-.2518,0;4.8361,6.9358,0;8.5986,10.8209,0;4.5455,9.5528,0; |
| Duplicates | DB02301_t0 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t0.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t0.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02301_t0.sdf |