CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196788 (2539617)

Formula C₂₄H₁₆F₃NO₂

MW 407.4

InChIKey DLMXGZPDYROLQN-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 -140.20364

PM7_Total_Energy_ev -5337.37499

PM7_Electronic_Energy_ev -40205.42443

PM7_Dipole_Debye 5.38128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 395.55

PM7_COSMO_Volue_cubic_ang 457.89

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.0811662204916037

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

SMILES c1ccc(c(c1)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O)C(F)(F)F

Canonical_SMILES Oc1cccc(c1)c1nc(cc(c1)c1ccccc1C(F)(F)F)c1cccc(c1)O

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

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

AuxInfo 1/0/N:1,2,3,4,6,7,9,10,5,8,11,12,13,14,15,16,18,20,21,17,19,22,23,24,28,29,30,25,26,27/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;s4;;;;;s6d11;s7d12;d5;d13s14s17;d8s17;d9s11;d10s12;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;-3.47,1.9925,0;2.6047,3.5014,0;.872,-2.25,0;-2.6003,1.4988,0;1.7394,3.0002,0;-.8631,-3.2551,0;-3.4744,2.9977,0;3.4745,2.9975,0;-1.7394,3.0053,0;2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,-1.75,0;;-.872,-2.25,0;-2.6091,3.5092,0;3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;.0111,-4.2551,0;-3.9015,1.74,0;2.6048,4.0014,0;1.3046,-1.9994,0;-2.5981,.9988,0;1.3068,3.2508,0;-1.2946,-3.5077,0;-3.9092,3.2445,0;3.9072,3.2481,0;-1.3068,3.256,0;2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;4.7776,1.7404,0;

Duplicates CHEMBL5196788

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196788.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196788.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196788.sdf

Formula	C₂₄H₁₆F₃NO₂
MW	407.4
InChIKey	DLMXGZPDYROLQN-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	-140.20364
PM7_Total_Energy_ev	-5337.37499
PM7_Electronic_Energy_ev	-40205.42443
PM7_Dipole_Debye	5.38128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	395.55
PM7_COSMO_Volue_cubic_ang	457.89
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.0811662204916037
OPENEYE_Name	3-[6-(3-hydroxyphenyl)-4-[2-(trifluoromethyl)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O)C(F)(F)F
Canonical_SMILES	Oc1cccc(c1)c1nc(cc(c1)c1ccccc1C(F)(F)F)c1cccc(c1)O
InChI	1/C24H16F3NO2/c25-24(26,27)21-10-2-1-9-20(21)17-13-22(15-5-3-7-18(29)11-15)28-23(14-17)16-6-4-8-19(30)12-16/h1-14,29-30H
InChI_3D	1S/C24H16F3NO2/c25-24(26,27)21-10-2-1-9-20(21)17-13-22(15-5-3-7-18(29)11-15)28-23(14-17)16-6-4-8-19(30)12-16/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,4,6,7,9,10,5,8,11,12,13,14,15,16,18,20,21,17,19,22,23,24,28,29,30,25,26,27/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(22,23)(25,26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s2;s3;s4;;;;;s6d11;s7d12;d5;d13s14s17;d8s17;d9s11;d10s12;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;-3.47,1.9925,0;2.6047,3.5014,0;.872,-2.25,0;-2.6003,1.4988,0;1.7394,3.0002,0;-.8631,-3.2551,0;-3.4744,2.9977,0;3.4745,2.9975,0;-1.7394,3.0053,0;2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;1.735,2.0001,0;0,-1.75,0;;-.872,-2.25,0;-2.6091,3.5092,0;3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7395,-1.7526,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-2.2369,-2.6201,0;-1.242,-.8851,0;-2.607,-1.2551,0;1.3058,-3.4988,0;.0111,-4.2551,0;-3.9015,1.74,0;2.6048,4.0014,0;1.3046,-1.9994,0;-2.5981,.9988,0;1.3068,3.2508,0;-1.2946,-3.5077,0;-3.9092,3.2445,0;3.9072,3.2481,0;-1.3068,3.256,0;2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;4.7776,1.7404,0;
Duplicates	CHEMBL5196788
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196788.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196788.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196788.sdf