| ChEBI50680 (14482) |
| Formula | C20H21N8O5 |
| MW | 453.44 |
| InChIKey | FBOZXECLQNJBKD-CDQXBSDNNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 55 |
| Number_Heavy_Atoms | 33 |
| Number_Rings | 3 |
| Number_Bonds | 57 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 1 |
| ONatoms | 13 |
| HB_Donor | 5 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 6 |
| OpenEye_HB_Acceptors | 8 |
| Lipinski_HB_Donors | 4 |
| Lipinski_HB_Acceptors | 13 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | -0.56 |
| logP | 1.8217 |
| PSA | 210.54 |
| MR | 118.399 |
| ABS | 0.11 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -147.58879 |
| PM7_Total_Energy_ev | -5707.94371 |
| PM7_Electronic_Energy_ev | -45406.09655 |
| PM7_Dipole_Debye | 31.70441 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -5.344 |
| PM7_LUMO_Energy_ev | -0.176 |
| PM7_COSMO_Area_square_ang | 450.93 |
| PM7_COSMO_Volue_cubic_ang | 508.6 |
| PM7_Electron_Affinity_ev | 0.176 |
| PM7_Ionization_Energy_ev | 5.344 |
| PM7_Energy_Gap_ev | 5.168 |
| PM7_Global_Hardness_ev | 2.584 |
| PM7_Global_Softness_ev | 0.38699690402476783 |
| PM7_Chemical_Potential_ev | -2.76 |
| PM7_Electronigativity_ev | 2.76 |
| PM7_Back_Donation_Energy_ev | -0.646 |
| PM7_Electrophilicity_ev | 1.4739938080495356 |
| OPENEYE_Name | (2~{S})-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-5-hydroxy-5-oxo-pentanoate |
| SMILES | c1cc(ccc1C(=O)NC(C(=O)[O-])CCC(=O)O)N(C)Cc2cnc3c(n2)c(nc(n3)N)N |
| Canonical_SMILES | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C |
| InChI | 1/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/fC20H21N8O5/h25,29H,21-22H2/q-1 |
| InChI_3D | 1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 |
| AuxInfo | 1/1/N:16,1,2,3,4,19,18,5,17,6,9,8,20,15,7,11,10,13,14,12,25,26,21,22,27,24,23,28,32,33,30,29,31/E:(2,3)(4,5)(29,30)(32,33)/F:16,1,2,3,4,19,18,5,17,6,9,8,20,15,7,11,10,13,14,12,25,26,21,22,27,24,23,28,33,32,30,29,31/E:(2,3)(4,5)(32,33)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNNNNNO-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;s3d4;d5;s7;s7;;s6;;;;s9;s15;s18;s14s19;s5d10;d7s9;s10d12;d11s12;s11;s12;s13s20;s8s16s17;s14;d13;d14;d15;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s25;s25;s26;s26;s27;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;1.7371,0,0;-1.7292,-2.0025,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-1.7249,-5.0129,0;.1432,-6.5102,0;-.8525,-9.5116,0;-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;2.6037,-1.4989,0;4.3394,1.5081,0;-.8582,-5.5116,0;-1.7306,-1.0025,0;.6445,-7.3755,0;-2.5902,-5.5141,0;.642,-5.6435,0;.0142,-10.0104,0;-1.7178,-10.0129,0;-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;3.0367,-1.749,0;2.1706,-1.7488,0;4.3393,2.0081,0;4.7725,1.2582,0;-.4255,-5.261,0;-1.7171,-10.5128,0; |
| Duplicates | ChEBI50680;ChEBI50682_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50680.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50680.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50680.sdf |