CHEMBL5199913_p7 (2542905) |
Formula | C23H27N8O |
MW | 431.52 |
InChIKey | BFGGMZAXEALTIT-IHBIRJRQNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 59 |
Number_Heavy_Atoms | 32 |
Number_Rings | 5 |
Number_Bonds | 63 |
Rotat_Bonds | 6 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 4 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 4 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 4 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.29 |
logP | 3.9636 |
PSA | 95.43 |
MR | 134.486 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 265.1914 |
PM7_Total_Energy_ev | -4965.03606 |
PM7_Electronic_Energy_ev | -46571.62434 |
PM7_Dipole_Debye | 21.09606 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.075 |
PM7_LUMO_Energy_ev | -3.757 |
PM7_COSMO_Area_square_ang | 416.92 |
PM7_COSMO_Volue_cubic_ang | 521.35 |
PM7_Electron_Affinity_ev | 3.757 |
PM7_Ionization_Energy_ev | 10.075 |
PM7_Energy_Gap_ev | 6.318 |
PM7_Global_Hardness_ev | 3.159 |
PM7_Global_Softness_ev | 0.31655587211142766 |
PM7_Chemical_Potential_ev | -6.916 |
PM7_Electronigativity_ev | 6.916 |
PM7_Back_Donation_Energy_ev | -0.78975 |
PM7_Electrophilicity_ev | 7.570600823045267 |
OPENEYE_Name | ~{N}4-(1~{H}-indazol-6-yl)-5-methoxy-~{N}2-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]pyrimidine-2,4-diamine |
SMILES | c1cc(cc2c1cn[nH]2)Nc3c(cnc(n3)Nc4ccc(cc4)N5CC[NH+](CC5)C)OC |
Canonical_SMILES | COc1cnc(nc1Nc1ccc2c(c1)[nH]nc2)Nc1ccc(cc1)N1CC[NH+](CC1)C |
InChI | 1/C23H26N8O/c1-30-9-11-31(12-10-30)19-7-5-17(6-8-19)27-23-24-15-21(32-2)22(28-23)26-18-4-3-16-14-25-29-20(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1/fC23H27N8O/h26-27,29-30H/q+1 |
InChI_3D | 1S/C23H26N8O/c1-30-9-11-31(12-10-30)19-7-5-17(6-8-19)27-23-24-15-21(32-2)22(28-23)26-18-4-3-16-14-25-29-20(16)13-18/h3-8,13-15H,9-12H2,1-2H3,(H,25,29)(H2,24,26,27,28)/p+1 |
AuxInfo | 1/1/N:22,23,1,4,5,6,2,3,20,21,18,19,7,8,9,10,13,14,12,11,15,16,17,24,25,30,31,26,27,29,28,32/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1s8;s7d10;s2d3;s5d6;s4d7;d9;s15;;;;s18;s19;;;s9d17;d8;d16s17;s11s25;s12s18s19;s20s21s22;s14s16;s13s17;s15s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;s30;s31;s29;/rC:.868,-.4979,0;-.0089,7.0214,0;1.7261,7.0214,0;;-.0089,6.0162,0;1.7261,6.0162,0;.868,1.5137,0;2.6938,-.3126,0;-1.7422,4.0034,0;1.736,-.0013,0;1.736,1.0058,0;.8586,7.5189,0;.8586,5.5085,0;0,1.0058,0;-1.7392,2.9983,0;-.8704,2.5033,0;-.0074,4.0085,0;1.726,9.0165,0;-.0088,9.0165,0;1.7259,10.0216,0;-.0089,10.0216,0;-.269,11.8675,0;-3.4713,2.9909,0;-.8762,4.5135,0;3.2858,.5022,0;-.0044,3.0034,0;2.6938,1.3168,0;.8586,8.5189,0;.8585,10.5291,0;-.8675,1.5033,0;.8586,4.5085,0;-2.6031,2.4946,0;.8677,-.9979,0;-.4416,7.272,0;2.1587,7.2721,0;-.4327,-.2506,0;-.4426,5.7675,0;2.1599,5.7675,0;.868,2.0137,0;2.8483,-.7881,0;-2.1766,4.2509,0;1.8961,8.5464,0;2.2184,9.1029,0;-.5013,9.1029,0;-.179,8.5463,0;2.2182,9.9339,0;1.8987,10.4908,0;-.1817,10.4908,0;-.5011,9.9338,0;.1134,12.1896,0;-.6514,11.5454,0;-.5911,12.2499,0;-3.2231,3.425,0;-3.7194,2.5568,0;-3.9053,3.239,0;2.8483,1.7923,0;-1.2998,1.252,0;1.2917,4.2585,0;1.1806,10.9115,0; |
Duplicates | CHEMBL5199913_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199913_p7.sdf |