CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185059 (2526817)

Formula C₂₄H₁₆F₃NO₃

MW 423.39

InChIKey PRNJJECVTDEKKM-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 6.2

logP 6.3924

PSA 62.58

MR 111.274

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.59606

PM7_Total_Energy_ev -5632.56155

PM7_Electronic_Energy_ev -43261.22155

PM7_Dipole_Debye 4.82118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 402.55

PM7_COSMO_Volue_cubic_ang 470.2

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 2.9755445363835484

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

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

Canonical_SMILES Oc1cccc(c1)c1cc(cc(n1)c1ccccc1O)c1ccccc1OC(F)(F)F

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

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

AuxInfo 1/0/N:2,1,4,3,5,8,11,6,7,10,9,12,13,14,15,18,19,16,17,22,23,21,20,24,29,30,31,25,26,27,28/E:(25,26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;;s8d12;d6;d7;d13s14s16;d11s12;d9s16;d10s17;s13s15;d14s17;;d22s23;s19;s21;s20s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8721,-2.5001,0;2.6025,3.5028,0;.0089,-3.0051,0;3.47,3.0053,0;-3.47,1.9925,0;.872,-1.5,0;1.735,3.0053,0;-2.6003,1.4988,0;-.8631,-2.5051,0;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,-1,0;1.735,2.0001,0;;-2.6091,3.5092,0;-.872,-1.5,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2546,-1.132,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;-2.3901,-.6295,0;-2.7521,-1.9966,0;-3.7572,-.2675,0;-4.1192,-1.6346,0;1.3058,-2.7488,0;2.6025,4.0028,0;.0111,-3.5051,0;3.9026,3.256,0;-3.9015,1.74,0;1.3046,-1.2494,0;1.3023,3.256,0;-2.5981,.9988,0;-1.2946,-2.7577,0;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 CHEMBL5185059

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185059.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185059.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185059.sdf

Formula	C₂₄H₁₆F₃NO₃
MW	423.39
InChIKey	PRNJJECVTDEKKM-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	6.2
logP	6.3924
PSA	62.58
MR	111.274
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.59606
PM7_Total_Energy_ev	-5632.56155
PM7_Electronic_Energy_ev	-43261.22155
PM7_Dipole_Debye	4.82118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	402.55
PM7_COSMO_Volue_cubic_ang	470.2
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	2.9755445363835484
OPENEYE_Name	2-[6-(3-hydroxyphenyl)-4-[2-(trifluoromethoxy)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3ccccc3O)c4cccc(c4)O)OC(F)(F)F
Canonical_SMILES	Oc1cccc(c1)c1cc(cc(n1)c1ccccc1O)c1ccccc1OC(F)(F)F
InChI	1/C24H16F3NO3/c25-24(26,27)31-23-11-4-2-8-18(23)16-13-20(15-6-5-7-17(29)12-15)28-21(14-16)19-9-1-3-10-22(19)30/h1-14,29-30H
InChI_3D	1S/C24H16F3NO3/c25-24(26,27)31-23-11-4-2-8-18(23)16-13-20(15-6-5-7-17(29)12-15)28-21(14-16)19-9-1-3-10-22(19)30/h1-14,29-30H
AuxInfo	1/0/N:2,1,4,3,5,8,11,6,7,10,9,12,13,14,15,18,19,16,17,22,23,21,20,24,29,30,31,25,26,27,28/E:(25,26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;;s8d12;d6;d7;d13s14s16;d11s12;d9s16;d10s17;s13s15;d14s17;;d22s23;s19;s21;s20s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s27;/rC:.8721,-2.5001,0;2.6025,3.5028,0;.0089,-3.0051,0;3.47,3.0053,0;-3.47,1.9925,0;.872,-1.5,0;1.735,3.0053,0;-2.6003,1.4988,0;-.8631,-2.5051,0;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,-1,0;1.735,2.0001,0;;-2.6091,3.5092,0;-.872,-1.5,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2546,-1.132,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;-2.3901,-.6295,0;-2.7521,-1.9966,0;-3.7572,-.2675,0;-4.1192,-1.6346,0;1.3058,-2.7488,0;2.6025,4.0028,0;.0111,-3.5051,0;3.9026,3.256,0;-3.9015,1.74,0;1.3046,-1.2494,0;1.3023,3.256,0;-2.5981,.9988,0;-1.2946,-2.7577,0;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	CHEMBL5185059
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185059.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185059.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185059.sdf