CHEMBL5199678_p0 (2542667) |
Formula | C31H41BrN9O3P |
MW | 698.6 |
InChIKey | ZXLLALWXCFPNHL-HQWBRPTQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 86 |
Number_Heavy_Atoms | 45 |
Number_Rings | 6 |
Number_Bonds | 91 |
Rotat_Bonds | 11 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 12 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 7 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 4.04 |
logP | 5.2839 |
PSA | 131.85 |
MR | 189.864 |
ABS | 0.17 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 36.33526 |
PM7_Total_Energy_ev | -7317.84836 |
PM7_Electronic_Energy_ev | -78947.56818 |
PM7_Dipole_Debye | 5.88599 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -7.994 |
PM7_LUMO_Energy_ev | -1.048 |
PM7_COSMO_Area_square_ang | 618.1 |
PM7_COSMO_Volue_cubic_ang | 784.27 |
PM7_Electron_Affinity_ev | 1.048 |
PM7_Ionization_Energy_ev | 7.994 |
PM7_Energy_Gap_ev | 6.946 |
PM7_Global_Hardness_ev | 3.473 |
PM7_Global_Softness_ev | 0.28793550244745175 |
PM7_Chemical_Potential_ev | -4.521 |
PM7_Electronigativity_ev | 4.521 |
PM7_Back_Donation_Energy_ev | -0.86825 |
PM7_Electrophilicity_ev | 2.942620357040023 |
OPENEYE_Name | 5-bromo-~{N}4-(5-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-~{N}2-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]-1-piperidyl]phenyl]pyrimidine-2,4-diamine |
SMILES | c1c(c(cc(c1Nc2ncc(c(n2)Nc3ccc4ncnn4c3P(=O)(C)C)Br)OC)N5CCC(CC5)N6CC(C6)COC)CC |
Canonical_SMILES | COC[C@@H]1CN(C1)C1CCN(CC1)c1cc(OC)c(cc1CC)Nc1ncc(c(n1)Nc1ccc2n(c1P(=O)(C)C)ncn2)Br |
InChI | 1/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38)/f/h36-37H |
InChI_3D | 1S/C31H41BrN9O3P/c1-6-21-13-25(27(44-3)14-26(21)39-11-9-22(10-12-39)40-16-20(17-40)18-43-2)37-31-33-15-23(32)29(38-31)36-24-7-8-28-34-19-35-41(28)30(24)45(4,5)42/h7-8,13-15,19-20,22H,6,9-12,16-18H2,1-5H3,(H2,33,36,37,38) |
AuxInfo | 1/1/N:25,27,26,28,29,30,14,13,17,18,19,20,1,2,3,21,22,31,4,23,5,24,9,15,7,6,8,11,10,16,12,45,32,33,34,40,39,35,37,38,36,41,43,42,44/E:(4,5)(9,10)(11,12)(16,17)/F:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOPBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;s1;s2d7;d3;s9;;;s11;d13;s14;d15;;;s17;s18;;;s21s22;s17s18;;;;;;s5s25;s23;s3d12;s4d11;d4;d10s12;s11s16s34;s6s19s20;s21s22s24;s7s12;s10s15;;s8s26;s27s31;s16s28s29d41;s9;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s39;s40;/rC:-4.1015,-3.3864,0;-5.8323,-4.3989,0;-3.2508,.1172,0;3.2858,-.5036,0;-4.0972,-4.3864,0;-4.9581,-4.8952,0;-4.9757,-2.8901,0;-5.8455,-3.3939,0;-2.3797,-.3841,0;-2.381,-1.3841,0;1.736,0,0;-4.1161,-1.3864,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;-4.0688,-7.4005,0;-5.8038,-7.4155,0;-4.0776,-6.3953,0;-5.8125,-6.4104,0;-7.0391,-9.3536,0;-5.9471,-10.2521,0;-6.9423,-10.3489,0;-4.932,-7.9055,0;-1.7057,-5.7441,0;-7.5775,-3.4064,0;-6.5794,-14.0813,0;1.867,-3.2543,0;-.133,-3.2531,0;-2.5754,-5.2504,0;-6.7729,-12.0906,0;-4.1233,-.3815,0;2.6938,.311,0;2.6938,-1.3184,0;-3.245,-1.8877,0;1.736,-1.0071,0;-4.9495,-5.8952,0;-6.0438,-9.2569,0;-4.98,-1.8901,0;-1.5143,-1.8829,0;.8664,-4.2537,0;-6.7151,-2.9001,0;-6.6762,-13.0859,0;.867,-3.2537,0;-1.5137,.1159,0;-3.67,-3.1339,0;-6.2627,-4.6533,0;-3.2501,.6172,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-3.8946,-7.8691,0;-3.5771,-7.3098,0;-6.297,-7.3335,0;-5.9698,-7.8872,0;-3.5846,-6.4788,0;-3.9088,-5.9246,0;-5.9894,-5.9427,0;-6.304,-6.5024,0;-7.5367,-9.402,0;-7.0875,-8.856,0;-5.4494,-10.2037,0;-5.8987,-10.7497,0;-7.44,-10.3972,0;-4.6076,-8.286,0;-1.9526,-6.1789,0;-1.4589,-5.3093,0;-1.2709,-5.991,0;-7.3244,-3.8376,0;-7.8306,-2.9752,0;-8.0087,-3.6595,0;-6.0817,-14.0329,0;-7.077,-14.1296,0;-6.531,-14.5789,0;1.8673,-2.7543,0;1.8667,-3.7543,0;2.367,-3.2545,0;-.1333,-3.7531,0;-.1327,-2.7531,0;-.633,-3.2529,0;-2.8222,-5.6852,0;-2.3285,-4.8156,0;-6.2753,-12.0423,0;-7.2706,-12.139,0;-5.4141,-1.642,0;-1.5136,-2.3829,0; |
Duplicates | CHEMBL5199678_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199678_p0.sdf |