CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195161 (2537846)

Formula C₂₄H₁₆F₆N₂O

MW 462.4

InChIKey QUDLMLJWGPEBHA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 5.7466

PSA 33.2

MR 110.205

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.4462

PM7_Total_Energy_ev -6624.35363

PM7_Electronic_Energy_ev -48414.11317

PM7_Dipole_Debye 7.58112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 438.85

PM7_COSMO_Volue_cubic_ang 500.96

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.851

PM7_Global_Hardness_ev 3.9255

PM7_Global_Softness_ev 0.25474461851993374

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.981375

PM7_Electrophilicity_ev 3.3683997261495353

OPENEYE_Name 2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-[3-(2-pyridyl)prop-2-ynyl]acetamide

SMILES C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccn3

Canonical_SMILES O=C(N(c1ccccc1)CC#Cc1ccccn1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F

InChI 1/C24H16F6N2O/c25-23(26,27)18-12-11-17(21(16-18)24(28,29)30)15-22(33)32(20-9-2-1-3-10-20)14-6-8-19-7-4-5-13-31-19/h1-5,7,9-13,16H,14-15H2

InChI_3D 1S/C24H16F6N2O/c25-23(26,27)18-12-11-17(21(16-18)24(28,29)30)15-22(33)32(20-9-2-1-3-10-20)14-6-8-19-7-4-5-13-31-19/h1-5,7,9-13,16H,14-15H2

AuxInfo 1/0/N:3,4,5,6,7,2,8,1,11,12,10,9,14,21,22,13,17,16,15,19,18,20,23,24,28,29,30,31,32,33,25,26,27/E:(2,3)(9,10)(25,26,27)(28,29,30)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;;d9;s4;d5;;s7;s1d8;s9d13;s10;s13d17;d11s12;;s2;s17s20;s16;s18;d14s15;s19s20s21;d20;s23;s23;s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:1.735,2.0001,0;2.6025,2.4976,0;6.9401,1.9796,0;6.074,1.4796,0;6.946,2.9796,0;;-.8675,.4975,0;.8675,.4975,0;.2278,5.8744,0;1.0924,5.3719,0;5.205,1.9848,0;6.0769,3.4848,0;1.0954,7.377,0;-.8675,1.5027,0;.8675,1.5027,0;.2249,6.8744,0;1.9629,5.8745,0;1.9689,6.8796,0;5.202,2.9899,0;4.3404,4.4925,0;3.47,2.995,0;3.4759,4.995,0;-.6418,7.3732,0;2.8349,7.3796,0;0,2.0104,0;4.3375,3.4925,0;5.2079,4.9899,0;-.1431,8.2399,0;-1.1406,6.5064,0;-1.5086,7.8719,0;3.3349,6.5136,0;2.3349,8.2456,0;3.7009,7.8796,0;7.3724,1.7283,0;6.0733,.9796,0;7.3801,3.2277,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2052,5.6244,0;1.0917,4.8719,0;4.772,1.7348,0;6.0799,3.9848,0;1.094,7.877,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.2246,4.5627,0;3.7272,5.4273,0;

Duplicates CHEMBL5195161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195161.sdf

Formula	C₂₄H₁₆F₆N₂O
MW	462.4
InChIKey	QUDLMLJWGPEBHA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	5.7466
PSA	33.2
MR	110.205
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.4462
PM7_Total_Energy_ev	-6624.35363
PM7_Electronic_Energy_ev	-48414.11317
PM7_Dipole_Debye	7.58112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	438.85
PM7_COSMO_Volue_cubic_ang	500.96
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.851
PM7_Global_Hardness_ev	3.9255
PM7_Global_Softness_ev	0.25474461851993374
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.981375
PM7_Electrophilicity_ev	3.3683997261495353
OPENEYE_Name	2-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-[3-(2-pyridyl)prop-2-ynyl]acetamide
SMILES	C(#CCN(c1ccccc1)C(=O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)c3ccccn3
Canonical_SMILES	O=C(N(c1ccccc1)CC#Cc1ccccn1)Cc1ccc(cc1C(F)(F)F)C(F)(F)F
InChI	1/C24H16F6N2O/c25-23(26,27)18-12-11-17(21(16-18)24(28,29)30)15-22(33)32(20-9-2-1-3-10-20)14-6-8-19-7-4-5-13-31-19/h1-5,7,9-13,16H,14-15H2
InChI_3D	1S/C24H16F6N2O/c25-23(26,27)18-12-11-17(21(16-18)24(28,29)30)15-22(33)32(20-9-2-1-3-10-20)14-6-8-19-7-4-5-13-31-19/h1-5,7,9-13,16H,14-15H2
AuxInfo	1/0/N:3,4,5,6,7,2,8,1,11,12,10,9,14,21,22,13,17,16,15,19,18,20,23,24,28,29,30,31,32,33,25,26,27/E:(2,3)(9,10)(25,26,27)(28,29,30)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNNOFFFFFFHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;;d9;s4;d5;;s7;s1d8;s9d13;s10;s13d17;d11s12;;s2;s17s20;s16;s18;d14s15;s19s20s21;d20;s23;s23;s23;s24;s24;s24;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:1.735,2.0001,0;2.6025,2.4976,0;6.9401,1.9796,0;6.074,1.4796,0;6.946,2.9796,0;;-.8675,.4975,0;.8675,.4975,0;.2278,5.8744,0;1.0924,5.3719,0;5.205,1.9848,0;6.0769,3.4848,0;1.0954,7.377,0;-.8675,1.5027,0;.8675,1.5027,0;.2249,6.8744,0;1.9629,5.8745,0;1.9689,6.8796,0;5.202,2.9899,0;4.3404,4.4925,0;3.47,2.995,0;3.4759,4.995,0;-.6418,7.3732,0;2.8349,7.3796,0;0,2.0104,0;4.3375,3.4925,0;5.2079,4.9899,0;-.1431,8.2399,0;-1.1406,6.5064,0;-1.5086,7.8719,0;3.3349,6.5136,0;2.3349,8.2456,0;3.7009,7.8796,0;7.3724,1.7283,0;6.0733,.9796,0;7.3801,3.2277,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2052,5.6244,0;1.0917,4.8719,0;4.772,1.7348,0;6.0799,3.9848,0;1.094,7.877,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.2246,4.5627,0;3.7272,5.4273,0;
Duplicates	CHEMBL5195161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195161.sdf