CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189425 (2531494)

Formula C₂₄H₁₆F₃NO₂

MW 407.4

InChIKey IGKGIPONAOYNCC-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 -138.52997

PM7_Total_Energy_ev -5337.28697

PM7_Electronic_Energy_ev -40913.43412

PM7_Dipole_Debye 3.35795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 392

PM7_COSMO_Volue_cubic_ang 453.26

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -4.78

PM7_Electronigativity_ev 4.78

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 2.742905162064826

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

SMILES c1ccc(c(c1)c2cc(nc(c2)c3ccccc3O)c4ccccc4O)C(F)(F)F

Canonical_SMILES Oc1ccccc1c1nc(cc(c1)c1ccccc1C(F)(F)F)c1ccccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,16,17,19,22,23,20,21,24,28,29,30,25,26,27/E:(2,3)(5,6)(8,9)(11,12)(13,14)(17,18)(20,21)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d13s14s15;d10s15;d11s16;d12s17;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:.8721,-3.2501,0;-3.4701,1.9898,0;2.6025,3.5028,0;.0089,-3.7551,0;-3.4789,2.9898,0;3.47,3.0053,0;.872,-2.25,0;-2.6025,1.4924,0;1.735,3.0053,0;-.8631,-3.2551,0;-2.6113,3.4976,0;3.47,2.0001,0;-.8675,.4975,0;.8675,.4975,0;0,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;;-.872,-2.25,0;-1.735,3.0053,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-.8719,3.5104,0;2.6025,.4924,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;-3.9016,1.7373,0;2.6025,4.0028,0;.0111,-4.2551,0;-3.9137,3.2366,0;3.9026,3.256,0;1.3046,-1.9994,0;-2.6003,.9924,0;1.3023,3.256,0;-1.2946,-3.5077,0;-2.6158,3.9975,0;3.9037,1.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-.8749,4.0104,0;3.0355,.2424,0;

Duplicates CHEMBL5189425

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189425.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189425.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189425.sdf

Formula	C₂₄H₁₆F₃NO₂
MW	407.4
InChIKey	IGKGIPONAOYNCC-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	-138.52997
PM7_Total_Energy_ev	-5337.28697
PM7_Electronic_Energy_ev	-40913.43412
PM7_Dipole_Debye	3.35795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	392
PM7_COSMO_Volue_cubic_ang	453.26
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-4.78
PM7_Electronigativity_ev	4.78
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	2.742905162064826
OPENEYE_Name	2-[6-(2-hydroxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3ccccc3O)c4ccccc4O)C(F)(F)F
Canonical_SMILES	Oc1ccccc1c1nc(cc(c1)c1ccccc1C(F)(F)F)c1ccccc1O
InChI	1/C24H16F3NO2/c25-24(26,27)19-10-4-1-7-16(19)15-13-20(17-8-2-5-11-22(17)29)28-21(14-15)18-9-3-6-12-23(18)30/h1-14,29-30H
InChI_3D	1S/C24H16F3NO2/c25-24(26,27)19-10-4-1-7-16(19)15-13-20(17-8-2-5-11-22(17)29)28-21(14-15)18-9-3-6-12-23(18)30/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,15,16,17,19,22,23,20,21,24,28,29,30,25,26,27/E:(2,3)(5,6)(8,9)(11,12)(13,14)(17,18)(20,21)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d13s14s15;d10s15;d11s16;d12s17;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:.8721,-3.2501,0;-3.4701,1.9898,0;2.6025,3.5028,0;.0089,-3.7551,0;-3.4789,2.9898,0;3.47,3.0053,0;.872,-2.25,0;-2.6025,1.4924,0;1.735,3.0053,0;-.8631,-3.2551,0;-2.6113,3.4976,0;3.47,2.0001,0;-.8675,.4975,0;.8675,.4975,0;0,-1.75,0;-1.735,2.0001,0;1.735,2.0001,0;;-.872,-2.25,0;-1.735,3.0053,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-.8719,3.5104,0;2.6025,.4924,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;-3.9016,1.7373,0;2.6025,4.0028,0;.0111,-4.2551,0;-3.9137,3.2366,0;3.9026,3.256,0;1.3046,-1.9994,0;-2.6003,.9924,0;1.3023,3.256,0;-1.2946,-3.5077,0;-2.6158,3.9975,0;3.9037,1.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-.8749,4.0104,0;3.0355,.2424,0;
Duplicates	CHEMBL5189425
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189425.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189425.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189425.sdf