CompChem-Database: details for selected entry

CHEMBL5199647 (2542633)

FormulaC23H17F2N3O2
MW405.41
InChIKeyQDGVJYDWVKUQTH-HXTKINSTNA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms47
Number_Heavy_Atoms30
Number_Rings5
Number_Bonds51
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms5
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors5
Lipinski_Violations0
XLogP30
XLogP3.7
logP4.4808
PSA58.22
MR112.123
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-54.96636
PM7_Total_Energy_ev-5133.55812
PM7_Electronic_Energy_ev-39320.89079
PM7_Dipole_Debye5.75744
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.116
PM7_LUMO_Energy_ev-0.793
PM7_COSMO_Area_square_ang385.78
PM7_COSMO_Volue_cubic_ang454.22
PM7_Electron_Affinity_ev0.793
PM7_Ionization_Energy_ev9.116
PM7_Energy_Gap_ev8.323
PM7_Global_Hardness_ev4.1615
PM7_Global_Softness_ev0.24029796948215787
PM7_Chemical_Potential_ev-4.9545
PM7_Electronigativity_ev4.9545
PM7_Back_Donation_Energy_ev-1.040375
PM7_Electrophilicity_ev2.9493055689054426
OPENEYE_Name4-[(2,5-difluorophenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESc1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5cc(ccc5F)F
Canonical_SMILESFc1ccc(c(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2)F
InChI1/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)/f/h26H
InChI_3D1S/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)
AuxInfo1/1/N:1,3,2,4,5,10,21,22,6,8,7,9,23,12,11,13,15,17,14,18,16,19,20,29,30,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s8;s7d14;s3d8;s4d15;s11;s14;;s21;s15;s9d19;s10s19;s20s21s23;d20;s16s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s25;/rC:3.9596,.4979,0;3.0895,1.006,0;-2.0692,4.0389,0;-1.0758,4.1928,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8036,2.3244,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.428,3.1055,0;-.4413,3.4132,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4163,2.9525,0;.5469,3.5662,0;4.3936,.7462,0;3.0903,1.506,0;-2.383,4.4281,0;-.8964,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9851,1.8585,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
DuplicatesCHEMBL5199647
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.sdf