CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187074 (2528957)

Formula C₂₄H₁₆F₃NO₂

MW 407.4

InChIKey LFPIFKAWPKGXRE-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 -139.78271

PM7_Total_Energy_ev -5337.3447

PM7_Electronic_Energy_ev -40525.35224

PM7_Dipole_Debye 5.36665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 392.59

PM7_COSMO_Volue_cubic_ang 454.19

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.95778509196515

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

SMILES c1ccc(c(c1)c2cc(nc(c2)c3ccccc3O)c4cccc(c4)O)C(F)(F)F

Canonical_SMILES Oc1cccc(c1)c1nc(cc(c1)c1ccccc1C(F)(F)F)c1ccccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,5,8,11,6,7,9,10,12,13,14,15,18,20,16,17,19,22,23,21,24,28,29,30,25,26,27/E:(25,26,27)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;;s8d12;d6;d7;d13s14s16;d9s16;d11s12;d10s17;s13s15;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;2.6025,3.5028,0;.0089,-3.7551,0;3.47,3.0053,0;-3.47,1.9925,0;.872,-2.25,0;1.735,3.0053,0;-2.6003,1.4988,0;-.8631,-3.2551,0;3.47,2.0001,0;-3.4744,2.9977,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-1.75,0;1.735,2.0001,0;;-.872,-2.25,0;-2.6091,3.5092,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;2.6025,4.0028,0;.0111,-4.2551,0;3.9026,3.256,0;-3.9015,1.74,0;1.3046,-1.9994,0;1.3023,3.256,0;-2.5981,.9988,0;-1.2946,-3.5077,0;3.9037,1.7514,0;-3.9092,3.2445,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;3.0355,.2424,0;

Duplicates CHEMBL5187074

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187074.sdf

Formula	C₂₄H₁₆F₃NO₂
MW	407.4
InChIKey	LFPIFKAWPKGXRE-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	-139.78271
PM7_Total_Energy_ev	-5337.3447
PM7_Electronic_Energy_ev	-40525.35224
PM7_Dipole_Debye	5.36665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	392.59
PM7_COSMO_Volue_cubic_ang	454.19
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.95778509196515
OPENEYE_Name	2-[6-(3-hydroxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3ccccc3O)c4cccc(c4)O)C(F)(F)F
Canonical_SMILES	Oc1cccc(c1)c1nc(cc(c1)c1ccccc1C(F)(F)F)c1ccccc1O
InChI	1/C24H16F3NO2/c25-24(26,27)20-10-3-1-8-18(20)16-13-21(15-6-5-7-17(29)12-15)28-22(14-16)19-9-2-4-11-23(19)30/h1-14,29-30H
InChI_3D	1S/C24H16F3NO2/c25-24(26,27)20-10-3-1-8-18(20)16-13-21(15-6-5-7-17(29)12-15)28-22(14-16)19-9-2-4-11-23(19)30/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,4,5,8,11,6,7,9,10,12,13,14,15,18,20,16,17,19,22,23,21,24,28,29,30,25,26,27/E:(25,26,27)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;;s8d12;d6;d7;d13s14s16;d9s16;d11s12;d10s17;s13s15;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;2.6025,3.5028,0;.0089,-3.7551,0;3.47,3.0053,0;-3.47,1.9925,0;.872,-2.25,0;1.735,3.0053,0;-2.6003,1.4988,0;-.8631,-3.2551,0;3.47,2.0001,0;-3.4744,2.9977,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-1.75,0;1.735,2.0001,0;;-.872,-2.25,0;-2.6091,3.5092,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;2.6025,4.0028,0;.0111,-4.2551,0;3.9026,3.256,0;-3.9015,1.74,0;1.3046,-1.9994,0;1.3023,3.256,0;-2.5981,.9988,0;-1.2946,-3.5077,0;3.9037,1.7514,0;-3.9092,3.2445,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;3.0355,.2424,0;
Duplicates	CHEMBL5187074
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187074.sdf