CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188548 (2530532)

Formula C₂₄H₁₆F₃NO₃

MW 423.39

InChIKey FSJJDGSXXZVHAZ-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 -178.96688

PM7_Total_Energy_ev -5632.5933

PM7_Electronic_Energy_ev -41688.35093

PM7_Dipole_Debye 2.76316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 415.17

PM7_COSMO_Volue_cubic_ang 464.33

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.888671228304406

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

SMILES c1ccc(c(c1)c2cc(cc(n2)c3ccc(cc3)O)c4cccc(c4)OC(F)(F)F)O

Canonical_SMILES Oc1ccc(cc1)c1cc(cc(n1)c1ccccc1O)c1cccc(c1)OC(F)(F)F

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

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

AuxInfo 1/0/N:1,2,3,5,9,4,8,6,7,10,11,12,13,14,15,16,18,19,20,17,22,23,21,24,29,30,31,25,26,27,28/E:(8,9)(10,11)(25,26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;;;s6d7;s5d12;d4;d13s14s16;s10d11;d9s12;d8s17;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:2.6025,3.5028,0;3.47,3.0053,0;.8697,-2.5013,0;1.735,3.0053,0;.8653,-1.5013,0;-2.5981,1.4951,0;-1.735,3.0002,0;3.47,2.0001,0;-.0001,-3.0052,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8698,-1.5039,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;;-3.479,3.0002,0;-.8743,-2.509,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3871,-4.3862,0;0,2.0104,0;-4.3465,3.4976,0;2.6025,.4924,0;-2.3885,-3.3862,0;-1.3871,-4.3847,0;-3.3871,-4.3876,0;-2.3856,-5.3862,0;2.6025,4.0028,0;3.9026,3.256,0;1.3034,-2.75,0;1.3023,3.256,0;1.298,-1.2506,0;-2.5959,.9951,0;-1.3024,3.2508,0;3.9037,1.7514,0;.0021,-3.5052,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3024,-1.2532,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7788,3.2464,0;3.0355,.2424,0;

Duplicates CHEMBL5188548

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188548.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188548.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188548.sdf

Formula	C₂₄H₁₆F₃NO₃
MW	423.39
InChIKey	FSJJDGSXXZVHAZ-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	-178.96688
PM7_Total_Energy_ev	-5632.5933
PM7_Electronic_Energy_ev	-41688.35093
PM7_Dipole_Debye	2.76316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	415.17
PM7_COSMO_Volue_cubic_ang	464.33
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.888671228304406
OPENEYE_Name	2-[6-(4-hydroxyphenyl)-4-[3-(trifluoromethoxy)phenyl]-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(cc(n2)c3ccc(cc3)O)c4cccc(c4)OC(F)(F)F)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(cc(n1)c1ccccc1O)c1cccc(c1)OC(F)(F)F
InChI	1/C24H16F3NO3/c25-24(26,27)31-19-5-3-4-16(12-19)17-13-21(15-8-10-18(29)11-9-15)28-22(14-17)20-6-1-2-7-23(20)30/h1-14,29-30H
InChI_3D	1S/C24H16F3NO3/c25-24(26,27)31-19-5-3-4-16(12-19)17-13-21(15-8-10-18(29)11-9-15)28-22(14-17)20-6-1-2-7-23(20)30/h1-14,29-30H
AuxInfo	1/0/N:1,2,3,5,9,4,8,6,7,10,11,12,13,14,15,16,18,19,20,17,22,23,21,24,29,30,31,25,26,27,28/E:(8,9)(10,11)(25,26,27)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;;;s6d7;s5d12;d4;d13s14s16;s10d11;d9s12;d8s17;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:2.6025,3.5028,0;3.47,3.0053,0;.8697,-2.5013,0;1.735,3.0053,0;.8653,-1.5013,0;-2.5981,1.4951,0;-1.735,3.0002,0;3.47,2.0001,0;-.0001,-3.0052,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8698,-1.5039,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;;-3.479,3.0002,0;-.8743,-2.509,0;2.6025,1.4924,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3871,-4.3862,0;0,2.0104,0;-4.3465,3.4976,0;2.6025,.4924,0;-2.3885,-3.3862,0;-1.3871,-4.3847,0;-3.3871,-4.3876,0;-2.3856,-5.3862,0;2.6025,4.0028,0;3.9026,3.256,0;1.3034,-2.75,0;1.3023,3.256,0;1.298,-1.2506,0;-2.5959,.9951,0;-1.3024,3.2508,0;3.9037,1.7514,0;.0021,-3.5052,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3024,-1.2532,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7788,3.2464,0;3.0355,.2424,0;
Duplicates	CHEMBL5188548
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188548.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188548.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188548.sdf