CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192136 (2534498)

Formula C₂₄H₁₆F₃NO₂

MW 407.4

InChIKey QXQHFDPNRKJEMI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.71

logP 6.5126

PSA 53.35

MR 109.593

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.47348

PM7_Total_Energy_ev -5337.37264

PM7_Electronic_Energy_ev -39280.02701

PM7_Dipole_Debye 3.52911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 403.77

PM7_COSMO_Volue_cubic_ang 454.01

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.929634415427397

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

SMILES c1ccc(c(c1)c2cc(cc(n2)c3ccccc3O)c4cccc(c4)C(F)(F)F)O

Canonical_SMILES Oc1ccccc1c1cc(cc(n1)c1ccccc1O)c1cccc(c1)C(F)(F)F

InChI 1/C24H16F3NO2/c25-24(26,27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-22(18)29)28-21(14-16)19-9-2-4-11-23(19)30/h1-14,29-30H

InChI_3D 1S/C24H16F3NO2/c25-24(26,27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-22(18)29)28-21(14-16)19-9-2-4-11-23(19)30/h1-14,29-30H

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,10,11,12,13,14,15,18,19,16,17,22,23,20,21,24,28,29,30,25,26,27/E:(1,2)(3,4)(8,9)(10,11)(13,14)(18,19)(20,21)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;;;s8d12;d6;d7;d13s14s15;d9s12;d10s16;d11s17;s13s16;d14s17;s19;d22s23;s20;s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:-3.4701,1.9898,0;2.6025,3.5028,0;-3.4789,2.9898,0;3.47,3.0053,0;.8697,-2.5013,0;-2.6025,1.4924,0;1.735,3.0053,0;.8653,-1.5013,0;-.0001,-3.0052,0;-2.6113,3.4976,0;3.47,2.0001,0;-.8698,-1.5039,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-.8743,-2.509,0;-1.735,3.0053,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7396,-3.0103,0;0,2.0104,0;-.8719,3.5104,0;2.6025,.4924,0;-1.2383,-3.8756,0;-2.2408,-2.145,0;-2.6049,-3.5115,0;-3.9016,1.7373,0;2.6025,4.0028,0;-3.9137,3.2366,0;3.9026,3.256,0;1.3034,-2.75,0;-2.6003,.9924,0;1.3023,3.256,0;1.298,-1.2506,0;.0021,-3.5052,0;-2.6158,3.9975,0;3.9037,1.7514,0;-1.3024,-1.2532,0;-1.3001,.2469,0;1.3001,.2469,0;-.8749,4.0104,0;3.0355,.2424,0;

Duplicates CHEMBL5192136

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192136.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192136.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192136.sdf

Formula	C₂₄H₁₆F₃NO₂
MW	407.4
InChIKey	QXQHFDPNRKJEMI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.71
logP	6.5126
PSA	53.35
MR	109.593
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.47348
PM7_Total_Energy_ev	-5337.37264
PM7_Electronic_Energy_ev	-39280.02701
PM7_Dipole_Debye	3.52911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	403.77
PM7_COSMO_Volue_cubic_ang	454.01
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.929634415427397
OPENEYE_Name	2-[6-(2-hydroxyphenyl)-4-[3-(trifluoromethyl)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(cc(n2)c3ccccc3O)c4cccc(c4)C(F)(F)F)O
Canonical_SMILES	Oc1ccccc1c1cc(cc(n1)c1ccccc1O)c1cccc(c1)C(F)(F)F
InChI	1/C24H16F3NO2/c25-24(26,27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-22(18)29)28-21(14-16)19-9-2-4-11-23(19)30/h1-14,29-30H
InChI_3D	1S/C24H16F3NO2/c25-24(26,27)17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-22(18)29)28-21(14-16)19-9-2-4-11-23(19)30/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,10,11,12,13,14,15,18,19,16,17,22,23,20,21,24,28,29,30,25,26,27/E:(1,2)(3,4)(8,9)(10,11)(13,14)(18,19)(20,21)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s5;s3;s4;;;;s8d12;d6;d7;d13s14s15;d9s12;d10s16;d11s17;s13s16;d14s17;s19;d22s23;s20;s21;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:-3.4701,1.9898,0;2.6025,3.5028,0;-3.4789,2.9898,0;3.47,3.0053,0;.8697,-2.5013,0;-2.6025,1.4924,0;1.735,3.0053,0;.8653,-1.5013,0;-.0001,-3.0052,0;-2.6113,3.4976,0;3.47,2.0001,0;-.8698,-1.5039,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-.8743,-2.509,0;-1.735,3.0053,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7396,-3.0103,0;0,2.0104,0;-.8719,3.5104,0;2.6025,.4924,0;-1.2383,-3.8756,0;-2.2408,-2.145,0;-2.6049,-3.5115,0;-3.9016,1.7373,0;2.6025,4.0028,0;-3.9137,3.2366,0;3.9026,3.256,0;1.3034,-2.75,0;-2.6003,.9924,0;1.3023,3.256,0;1.298,-1.2506,0;.0021,-3.5052,0;-2.6158,3.9975,0;3.9037,1.7514,0;-1.3024,-1.2532,0;-1.3001,.2469,0;1.3001,.2469,0;-.8749,4.0104,0;3.0355,.2424,0;
Duplicates	CHEMBL5192136
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192136.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192136.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192136.sdf