CHEMBL100421 (447) |
Formula | C23H22N4O3 |
MW | 402.45 |
InChIKey | YPWISWJHVQIXIL-HXTKINSTNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 52 |
Number_Heavy_Atoms | 30 |
Number_Rings | 5 |
Number_Bonds | 56 |
Rotat_Bonds | 6 |
Unbranched_Chain | 1 |
Chiral_Centers | 4 |
ONatoms | 7 |
HB_Donor | 3 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 3 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 3 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.52 |
logP | 3.554 |
PSA | 92.43 |
MR | 114.292 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -13.08672 |
PM7_Total_Energy_ev | -4751.34069 |
PM7_Electronic_Energy_ev | -40985.5146 |
PM7_Dipole_Debye | 6.57844 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.232 |
PM7_LUMO_Energy_ev | -0.473 |
PM7_COSMO_Area_square_ang | 400.31 |
PM7_COSMO_Volue_cubic_ang | 469.01 |
PM7_Electron_Affinity_ev | 0.473 |
PM7_Ionization_Energy_ev | 8.232 |
PM7_Energy_Gap_ev | 7.759 |
PM7_Global_Hardness_ev | 3.8795 |
PM7_Global_Softness_ev | 0.2577651759247326 |
PM7_Chemical_Potential_ev | -4.3525 |
PM7_Electronigativity_ev | 4.3525 |
PM7_Back_Donation_Energy_ev | -0.969875 |
PM7_Electrophilicity_ev | 2.441584772522232 |
OPENEYE_Name | (2~{R},3~{R},4~{S},5~{R})-2-(4-anilino-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydrofuran-3,4-diol |
SMILES | c1ccc(cc1)c2cn(c3c2c(ncn3)Nc4ccccc4)C5C(C(C(O5)C)O)O |
Canonical_SMILES | C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2Nc1ccccc1)c1ccccc1 |
InChI | 1/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/f/h26H |
InChI_3D | 1S/C23H22N4O3/c1-14-19(28)20(29)23(30-14)27-12-17(15-8-4-2-5-9-15)18-21(24-13-25-22(18)27)26-16-10-6-3-7-11-16/h2-14,19-20,23,28-29H,1H3,(H,24,25,26)/t14-,19-,20-,23-/m1/s1 |
AuxInfo | 1/1/N:23,1,2,3,4,5,6,7,8,9,10,11,12,21,14,16,15,13,19,20,18,17,22,25,24,27,26,29,30,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;d7s8;d11s13s14;d9s10;d13;s13;;s19;s19;s20;s21;d12s17;s12d18;s11s17s22;s16s18;s21s22;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s23;s23;s27;s29;s30;/rC:1.1622,3.5763,0;-4.4329,2.7021,0;1.8334,2.8351,0;.1834,3.3713,0;-4.4358,1.7021,0;-3.5683,3.2046,0;1.5228,1.8791,0;-.1273,2.4153,0;-3.5653,1.1995,0;-2.6978,2.702,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.3943,-3.7857,0;.415,-3.5764,0;1.893,-2.919,0;.309,-2.5805,0;3.3083,-3.9484,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;1.227,-2.1725,0;.8532,-5.45,0;-1.335,-3.5773,0;1.3167,4.0518,0;-4.8659,2.9521,0;2.3224,2.9397,0;-.1506,3.7433,0;-4.8692,1.4527,0;-3.569,3.7046,0;1.8584,1.5085,0;-.6167,2.3128,0;-3.5667,.6995,0;-2.2655,2.9533,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.8512,-3.9888,0;.3625,-4.0737,0;2.2285,-2.5483,0;-.18,-2.6847,0;3.0142,-4.3527,0;3.6024,-3.544,0;3.7126,-4.2425,0;-1.3928,1.4469,0;1.1876,-5.8216,0;-1.5848,-4.0104,0; |
Duplicates | CHEMBL100421;CHEMBL436598 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100421.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100421.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100421.sdf |