CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191058 (2533331)

Formula C₂₄H₁₆F₃NO₃

MW 423.39

InChIKey AZILWCOUVVXSCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.86

logP 6.3924

PSA 62.58

MR 111.274

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.73858

PM7_Total_Energy_ev -5632.58388

PM7_Electronic_Energy_ev -41496.20167

PM7_Dipole_Debye 2.9326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 416.2

PM7_COSMO_Volue_cubic_ang 464.77

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.23

PM7_Global_Hardness_ev 4.115

PM7_Global_Softness_ev 0.24301336573511542

PM7_Chemical_Potential_ev -5.11

PM7_Electronigativity_ev 5.11

PM7_Back_Donation_Energy_ev -1.02875

PM7_Electrophilicity_ev 3.172794653705954

OPENEYE_Name 3-[6-(3-hydroxyphenyl)-4-[3-(trifluoromethoxy)phenyl]-2-pyridyl]phenol

SMILES c1cc(cc(c1)OC(F)(F)F)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)c1cc(cc(n1)c1cccc(c1)O)c1cccc(c1)OC(F)(F)F

InChI 1/C24H16F3NO3/c25-24(26,27)31-21-9-3-4-15(12-21)18-13-22(16-5-1-7-19(29)10-16)28-23(14-18)17-6-2-8-20(30)11-17/h1-14,29-30H

InChI_3D 1S/C24H16F3NO3/c25-24(26,27)31-21-9-3-4-15(12-21)18-13-22(16-5-1-7-19(29)10-16)28-23(14-18)17-6-2-8-20(30)11-17/h1-14,29-30H

AuxInfo 1/0/N:2,3,1,4,5,6,7,8,9,11,12,10,13,14,15,16,17,18,19,20,21,22,23,24,29,30,31,25,26,27,28/E:(1,2)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26,27)(29,30)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s2;s3;s1;;;;;;s4d10;s5d11;s6d12;d13s14s15;d7s11;d8s12;d9s10;s13s16;d14s17;;d22s23;s19;s20;s21s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8697,-2.5013,0;-3.47,1.9925,0;2.6047,3.5014,0;.8653,-1.5013,0;-2.6003,1.4988,0;1.7394,3.0002,0;-3.4744,2.9977,0;3.4745,2.9975,0;-.0001,-3.0052,0;-.8698,-1.5039,0;-1.7394,3.0053,0;2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-2.6091,3.5092,0;3.4789,1.9924,0;-.8743,-2.509,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3871,-4.3862,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-2.3885,-3.3862,0;-1.3871,-4.3847,0;-3.3871,-4.3876,0;-2.3856,-5.3862,0;1.3034,-2.75,0;-3.9015,1.74,0;2.6048,4.0014,0;1.298,-1.2506,0;-2.5981,.9988,0;1.3068,3.2508,0;-3.9092,3.2445,0;3.9072,3.2481,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-1.3068,3.256,0;2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;4.7776,1.7404,0;

Duplicates CHEMBL5191058

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191058.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191058.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191058.sdf

Formula	C₂₄H₁₆F₃NO₃
MW	423.39
InChIKey	AZILWCOUVVXSCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.86
logP	6.3924
PSA	62.58
MR	111.274
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.73858
PM7_Total_Energy_ev	-5632.58388
PM7_Electronic_Energy_ev	-41496.20167
PM7_Dipole_Debye	2.9326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	416.2
PM7_COSMO_Volue_cubic_ang	464.77
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.23
PM7_Global_Hardness_ev	4.115
PM7_Global_Softness_ev	0.24301336573511542
PM7_Chemical_Potential_ev	-5.11
PM7_Electronigativity_ev	5.11
PM7_Back_Donation_Energy_ev	-1.02875
PM7_Electrophilicity_ev	3.172794653705954
OPENEYE_Name	3-[6-(3-hydroxyphenyl)-4-[3-(trifluoromethoxy)phenyl]-2-pyridyl]phenol
SMILES	c1cc(cc(c1)OC(F)(F)F)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)c1cc(cc(n1)c1cccc(c1)O)c1cccc(c1)OC(F)(F)F
InChI	1/C24H16F3NO3/c25-24(26,27)31-21-9-3-4-15(12-21)18-13-22(16-5-1-7-19(29)10-16)28-23(14-18)17-6-2-8-20(30)11-17/h1-14,29-30H
InChI_3D	1S/C24H16F3NO3/c25-24(26,27)31-21-9-3-4-15(12-21)18-13-22(16-5-1-7-19(29)10-16)28-23(14-18)17-6-2-8-20(30)11-17/h1-14,29-30H
AuxInfo	1/0/N:2,3,1,4,5,6,7,8,9,11,12,10,13,14,15,16,17,18,19,20,21,22,23,24,29,30,31,25,26,27,28/E:(1,2)(5,6)(7,8)(10,11)(13,14)(16,17)(19,20)(22,23)(25,26,27)(29,30)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s2;s3;s1;;;;;;s4d10;s5d11;s6d12;d13s14s15;d7s11;d8s12;d9s10;s13s16;d14s17;;d22s23;s19;s20;s21s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8697,-2.5013,0;-3.47,1.9925,0;2.6047,3.5014,0;.8653,-1.5013,0;-2.6003,1.4988,0;1.7394,3.0002,0;-3.4744,2.9977,0;3.4745,2.9975,0;-.0001,-3.0052,0;-.8698,-1.5039,0;-1.7394,3.0053,0;2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-2.6091,3.5092,0;3.4789,1.9924,0;-.8743,-2.509,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3871,-4.3862,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-2.3885,-3.3862,0;-1.3871,-4.3847,0;-3.3871,-4.3876,0;-2.3856,-5.3862,0;1.3034,-2.75,0;-3.9015,1.74,0;2.6048,4.0014,0;1.298,-1.2506,0;-2.5981,.9988,0;1.3068,3.2508,0;-3.9092,3.2445,0;3.9072,3.2481,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-1.3068,3.256,0;2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;4.7776,1.7404,0;
Duplicates	CHEMBL5191058
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191058.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191058.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191058.sdf