CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187596 (2529516)

Formula C₂₄H₁₆F₃NO₂

MW 407.4

InChIKey AHKRALHXUKKISV-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 5.37

logP 6.5126

PSA 53.35

MR 109.593

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.20452

PM7_Total_Energy_ev -5337.42648

PM7_Electronic_Energy_ev -39854.3148

PM7_Dipole_Debye 4.54287

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 395.97

PM7_COSMO_Volue_cubic_ang 459.59

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.9610208333333334

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

SMILES c1ccc(c(c1)c2cc(nc(c2)c3ccc(cc3)O)c4ccc(cc4)O)C(F)(F)F

Canonical_SMILES Oc1ccc(cc1)c1nc(cc(c1)c1ccccc1C(F)(F)F)c1ccc(cc1)O

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

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

AuxInfo 1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,13,14,15,16,18,20,21,17,19,22,23,24,28,29,30,25,26,27/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;;;s4d5;s6d7;d3;d13s14s17;d8s17;s9d10;s11d12;s13s15;d14s16;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;.0089,-3.7551,0;.872,-2.25,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;-.8631,-3.2551,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,-1.75,0;;-.872,-2.25,0;-3.479,3.0002,0;3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-4.3465,3.4976,0;4.3465,3.4976,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3024,3.2508,0;2.5959,.9951,0;-1.2946,-3.5077,0;-3.9016,1.7425,0;-2.6071,4.0002,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7788,3.2464,0;4.348,3.9976,0;

Duplicates CHEMBL5187596

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187596.sdf

Formula	C₂₄H₁₆F₃NO₂
MW	407.4
InChIKey	AHKRALHXUKKISV-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	5.37
logP	6.5126
PSA	53.35
MR	109.593
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.20452
PM7_Total_Energy_ev	-5337.42648
PM7_Electronic_Energy_ev	-39854.3148
PM7_Dipole_Debye	4.54287
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	395.97
PM7_COSMO_Volue_cubic_ang	459.59
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.9610208333333334
OPENEYE_Name	4-[6-(4-hydroxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3ccc(cc3)O)c4ccc(cc4)O)C(F)(F)F
Canonical_SMILES	Oc1ccc(cc1)c1nc(cc(c1)c1ccccc1C(F)(F)F)c1ccc(cc1)O
InChI	1/C24H16F3NO2/c25-24(26,27)21-4-2-1-3-20(21)17-13-22(15-5-9-18(29)10-6-15)28-23(14-17)16-7-11-19(30)12-8-16/h1-14,29-30H
InChI_3D	1S/C24H16F3NO2/c25-24(26,27)21-4-2-1-3-20(21)17-13-22(15-5-9-18(29)10-6-15)28-23(14-17)16-7-11-19(30)12-8-16/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,8,4,5,6,7,9,10,11,12,13,14,15,16,18,20,21,17,19,22,23,24,28,29,30,25,26,27/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(18,19)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2;d4;s5;d6;s7;;;s4d5;s6d7;d3;d13s14s17;d8s17;s9d10;s11d12;s13s15;d14s16;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;.0089,-3.7551,0;.872,-2.25,0;-2.5981,1.4951,0;-1.735,3.0002,0;1.735,3.0002,0;2.5981,1.4951,0;-.8631,-3.2551,0;-3.4701,1.9951,0;-2.6071,3.5002,0;2.6071,3.5002,0;3.4701,1.9951,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,-1.75,0;;-.872,-2.25,0;-3.479,3.0002,0;3.479,3.0002,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-4.3465,3.4976,0;4.3465,3.4976,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;.0111,-4.2551,0;1.3046,-1.9994,0;-2.5959,.9951,0;-1.3024,3.2508,0;1.3024,3.2508,0;2.5959,.9951,0;-1.2946,-3.5077,0;-3.9016,1.7425,0;-2.6071,4.0002,0;2.6071,4.0002,0;3.9016,1.7425,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7788,3.2464,0;4.348,3.9976,0;
Duplicates	CHEMBL5187596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187596.sdf