CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192077 (2534446)

Formula C₂₄H₁₆F₃NO₃

MW 423.39

InChIKey QHGVNOGPEYNQCX-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 -179.77341

PM7_Total_Energy_ev -5632.57909

PM7_Electronic_Energy_ev -42929.28171

PM7_Dipole_Debye 4.72497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 404.03

PM7_COSMO_Volue_cubic_ang 471.86

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 8.182

PM7_Global_Hardness_ev 4.091

PM7_Global_Softness_ev 0.24443901246638963

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.02275

PM7_Electrophilicity_ev 3.128022610608653

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

SMILES c1ccc(c(c1)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O)OC(F)(F)F

Canonical_SMILES Oc1cccc(c1)c1nc(cc(c1)c1ccccc1OC(F)(F)F)c1cccc(c1)O

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

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

AuxInfo 1/0/N:1,2,3,4,6,7,9,10,5,8,11,12,13,14,15,16,18,19,20,17,22,23,21,24,29,30,31,25,26,27,28/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)(25,26,27)(29,30)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;s4;;;;;s6d11;s7d12;d5;d13s14s17;d9s11;d10s12;d8s17;s13s15;d14s16;;d22s23;s19;s20;s21s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8721,-2.5001,0;.0089,-3.0051,0;-3.47,1.9925,0;2.6047,3.5014,0;.872,-1.5,0;-2.6003,1.4988,0;1.7394,3.0002,0;-.8631,-2.5051,0;-3.4744,2.9977,0;3.4745,2.9975,0;-1.7394,3.0053,0;2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,-1,0;;-2.6091,3.5092,0;3.4789,1.9924,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2546,-1.132,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-2.3901,-.6295,0;-2.7521,-1.9966,0;-3.7572,-.2675,0;-4.1192,-1.6346,0;1.3058,-2.7488,0;.0111,-3.5051,0;-3.9015,1.74,0;2.6048,4.0014,0;1.3046,-1.2494,0;-2.5981,.9988,0;1.3068,3.2508,0;-1.2946,-2.7577,0;-3.9092,3.2445,0;3.9072,3.2481,0;-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 CHEMBL5192077

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192077.sdf

Formula	C₂₄H₁₆F₃NO₃
MW	423.39
InChIKey	QHGVNOGPEYNQCX-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	-179.77341
PM7_Total_Energy_ev	-5632.57909
PM7_Electronic_Energy_ev	-42929.28171
PM7_Dipole_Debye	4.72497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	404.03
PM7_COSMO_Volue_cubic_ang	471.86
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	8.182
PM7_Global_Hardness_ev	4.091
PM7_Global_Softness_ev	0.24443901246638963
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.02275
PM7_Electrophilicity_ev	3.128022610608653
OPENEYE_Name	3-[6-(3-hydroxyphenyl)-4-[2-(trifluoromethoxy)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O)OC(F)(F)F
Canonical_SMILES	Oc1cccc(c1)c1nc(cc(c1)c1ccccc1OC(F)(F)F)c1cccc(c1)O
InChI	1/C24H16F3NO3/c25-24(26,27)31-23-10-2-1-9-20(23)17-13-21(15-5-3-7-18(29)11-15)28-22(14-17)16-6-4-8-19(30)12-16/h1-14,29-30H
InChI_3D	1S/C24H16F3NO3/c25-24(26,27)31-23-10-2-1-9-20(23)17-13-21(15-5-3-7-18(29)11-15)28-22(14-17)16-6-4-8-19(30)12-16/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,4,6,7,9,10,5,8,11,12,13,14,15,16,18,19,20,17,22,23,21,24,29,30,31,25,26,27,28/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(21,22)(25,26,27)(29,30)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;s4;;;;;s6d11;s7d12;d5;d13s14s17;d9s11;d10s12;d8s17;s13s15;d14s16;;d22s23;s19;s20;s21s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8721,-2.5001,0;.0089,-3.0051,0;-3.47,1.9925,0;2.6047,3.5014,0;.872,-1.5,0;-2.6003,1.4988,0;1.7394,3.0002,0;-.8631,-2.5051,0;-3.4744,2.9977,0;3.4745,2.9975,0;-1.7394,3.0053,0;2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,-1,0;;-2.6091,3.5092,0;3.4789,1.9924,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2546,-1.132,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-2.3901,-.6295,0;-2.7521,-1.9966,0;-3.7572,-.2675,0;-4.1192,-1.6346,0;1.3058,-2.7488,0;.0111,-3.5051,0;-3.9015,1.74,0;2.6048,4.0014,0;1.3046,-1.2494,0;-2.5981,.9988,0;1.3068,3.2508,0;-1.2946,-2.7577,0;-3.9092,3.2445,0;3.9072,3.2481,0;-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	CHEMBL5192077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192077.sdf