CompChem-Database: details for selected entry

DB17269_p0 (13417)

FormulaC24H25N7O
MW427.51
InChIKeyBQWWOBKMDWACGC-LBOYIXSDNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms57
Number_Heavy_Atoms32
Number_Rings5
Number_Bonds61
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers0
ONatoms8
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors8
Lipinski_Violations0
XLogP30
XLogP2.07
logP3.1103
PSA79.18
MR132.495
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol109.39749
PM7_Total_Energy_ev-4881.93788
PM7_Electronic_Energy_ev-40990.14638
PM7_Dipole_Debye6.46216
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.615
PM7_LUMO_Energy_ev-1.05
PM7_COSMO_Area_square_ang455.95
PM7_COSMO_Volue_cubic_ang508.23
PM7_Electron_Affinity_ev1.05
PM7_Ionization_Energy_ev8.615
PM7_Energy_Gap_ev7.565
PM7_Global_Hardness_ev3.7825
PM7_Global_Softness_ev0.26437541308658297
PM7_Chemical_Potential_ev-4.8325
PM7_Electronigativity_ev4.8325
PM7_Back_Donation_Energy_ev-0.945625
PM7_Electrophilicity_ev3.0869869464639788
OPENEYE_Name2-(4-methylpiperazin-1-yl)-~{N}-[6-(1-methylpyrazol-4-yl)-3-isoquinolyl]pyridine-4-carboxamide
SMILESc1cc(cc2c1cnc(c2)NC(=O)c3ccnc(c3)N4CCN(CC4)C)c5cnn(c5)C
Canonical_SMILESCN1CCN(CC1)c1nccc(c1)C(=O)Nc1ncc2c(c1)cc(cc2)c1cnn(c1)C
InChI1/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)/f/h28H
InChI_3D1S/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)
AuxInfo1/1/N:24,23,2,1,3,7,21,22,19,20,4,5,6,8,9,10,13,15,11,12,14,17,16,18,25,26,27,31,30,28,29,32/E:(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;;;s1d8;s4d5s11;s2d4;s9d10s13;s3d6;s6;s5;s15;;;s19;s20;;;s7d16;s8d17;d9;s10s23s27;s16s19s20;s21s22s24;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s31;/rC:.8707,1.5185,0;0,1.0089,0;6.9431,-.0242,0;.8707,-.4993,0;2.6039,-.5053,0;6.0672,-1.5219,0;7.8108,-.5317,0;2.6125,1.5125,0;-1.7799,-.0971,0;-.9698,-1.4973,0;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;6.0757,-.5219,0;6.9349,-2.0293,0;3.4805,-.0073,0;5.2125,-.017,0;7.7895,-3.5343,0;6.0547,-3.5195,0;7.7808,-4.5394,0;6.0461,-4.5245,0;-2.3543,-2.6222,0;6.9006,-6.0394,0;7.8111,-1.5368,0;3.4848,1.0014,0;-2.4517,-.8383,0;-1.949,-1.7081,0;6.9263,-3.0293,0;6.9091,-5.0394,0;4.3437,-.5122,0;5.2181,.983,0;.8707,2.0185,0;-.4338,1.2576,0;6.9452,.4758,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6324,-1.7688,0;8.2445,-.2828,0;2.614,2.0125,0;-1.8837,.392,0;-.5978,-1.8314,0;7.9636,-3.0656,0;8.2812,-3.6249,0;5.5615,-3.6016,0;5.8886,-3.0479,0;8.2738,-4.4558,0;7.9496,-5.01,0;5.8693,-4.9922,0;5.5546,-4.4325,0;-2.8114,-2.4196,0;-1.8972,-2.8249,0;-2.5569,-3.0793,0;7.4005,-6.0437,0;6.4006,-6.0351,0;6.8963,-6.5394,0;4.3409,-1.0121,0;
DuplicatesDB17269_p0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p0.sdf