CompChem-Database: details for selected entry

CHEMBL100894_s0 (940)

FormulaC22H23F3N4O2
MW432.45
InChIKeyRBBXNISSVQRRRT-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms54
Number_Heavy_Atoms31
Number_Rings3
Number_Bonds56
Rotat_Bonds7
Unbranched_Chain2
Chiral_Centers2
ONatoms6
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors5
Lipinski_HB_Donors1
Lipinski_HB_Acceptors6
Lipinski_Violations0
XLogP30
XLogP1.65
logP2.81488
PSA80.46
MR114.612
ABS0.55
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-149.87627
PM7_Total_Energy_ev-5744.51171
PM7_Electronic_Energy_ev-46372.91692
PM7_Dipole_Debye3.08169
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.694
PM7_LUMO_Energy_ev-0.722
PM7_COSMO_Area_square_ang418.24
PM7_COSMO_Volue_cubic_ang500.87
PM7_Electron_Affinity_ev0.722
PM7_Ionization_Energy_ev9.694
PM7_Energy_Gap_ev8.972
PM7_Global_Hardness_ev4.486
PM7_Global_Softness_ev0.22291573785109228
PM7_Chemical_Potential_ev-5.208
PM7_Electronigativity_ev5.208
PM7_Back_Donation_Energy_ev-1.1215
PM7_Electrophilicity_ev3.0231012037449845
OPENEYE_Name(2~{S})-2-(2-methyl-3-pyridyl)-2-[4-[(3~{S})-4,4,4-trifluoro-3-hydroxy-3-phenyl-butanoyl]piperazin-1-yl]acetonitrile
SMILESC(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)(C(F)(F)F)O
Canonical_SMILESN#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@](C(F)(F)F)(c1ccccc1)O
InChI1/C22H23F3N4O2/c1-16-18(8-5-9-27-16)19(15-26)28-10-12-29(13-11-28)20(30)14-21(31,22(23,24)25)17-6-3-2-4-7-17/h2-9,19,31H,10-14H2,1H3
InChI_3D1S/C22H23F3N4O2/c1-16-18(8-5-9-27-16)19(15-26)28-10-12-29(13-11-28)20(30)14-21(31,22(23,24)25)17-6-3-2-4-7-17/h2-9,19,31H,10-14H2,1H3/t19-,21+/m1/s1
AuxInfo1/0/N:18,2,3,4,5,6,7,8,9,16,17,14,15,19,1,12,10,11,20,13,21,22,29,30,31,23,24,26,25,27,28/E:(3,4)(6,7)(10,11)(12,13)(23,24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;s14;s15;s12;s13;s1s11;s10s19;s21;t1;d9s12;s13s14s15;s16s17s20;d13;s21;s22;s22;s22;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s28;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;5.1985,-5.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.0696,-1.5151,0;4.1999,-4.0124,0;4.1985,-5.0124,0;6.1985,-5.0153,0;5.197,-6.0139,0;9.4603,-4.0201,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;3.9506,-3.5791,0;
DuplicatesCHEMBL100894_s0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100894_s0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100894_s0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100894_s0.sdf