CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187107 (2529000)

Formula C₂₃H₁₆FNO₂

MW 357.38

InChIKey TXJHVBBDCZRVLU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

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 0

XLogP3 0

XLogP 4.6

logP 5.6329

PSA 53.35

MR 104.549

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.25388

PM7_Total_Energy_ev -4282.51235

PM7_Electronic_Energy_ev -31697.32726

PM7_Dipole_Debye 4.32318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 374.11

PM7_COSMO_Volue_cubic_ang 415.91

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 3.090100819672131

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

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

Canonical_SMILES Oc1cccc(c1)c1nc(cc(c1)c1ccccc1F)c1cccc(c1)O

InChI 1/C23H16FNO2/c24-21-10-2-1-9-20(21)17-13-22(15-5-3-7-18(26)11-15)25-23(14-17)16-6-4-8-19(27)12-16/h1-14,26-27H

InChI_3D 1S/C23H16FNO2/c24-21-10-2-1-9-20(21)17-13-22(15-5-3-7-18(26)11-15)25-23(14-17)16-6-4-8-19(27)12-16/h1-14,26-27H

AuxInfo 1/0/N:1,2,3,4,6,7,8,9,5,10,11,12,13,14,15,16,18,19,20,17,21,22,23,27,24,25,26/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(22,23)(26,27)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s4;s2;;;;;s6d11;s7d12;d5;d13s14s17;d8s11;d9s12;d10s17;s13s15;d14s16;d22s23;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:.8721,-2.5001,0;.0089,-3.0051,0;-3.47,1.9925,0;2.6047,3.5014,0;.872,-1.5,0;-2.6003,1.4988,0;1.7394,3.0002,0;-3.4744,2.9977,0;3.4745,2.9975,0;-.8631,-2.5051,0;-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,-1,0;;-2.6091,3.5092,0;3.4789,1.9924,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-1.7395,-1.0026,0;1.3058,-2.7488,0;.0111,-3.5051,0;-3.9015,1.74,0;2.6048,4.0014,0;1.3046,-1.2494,0;-2.5981,.9988,0;1.3068,3.2508,0;-3.9092,3.2445,0;3.9072,3.2481,0;-1.2946,-2.7577,0;-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 CHEMBL5187107

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187107.sdf

Formula	C₂₃H₁₆FNO₂
MW	357.38
InChIKey	TXJHVBBDCZRVLU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
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	0
XLogP3	0
XLogP	4.6
logP	5.6329
PSA	53.35
MR	104.549
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.25388
PM7_Total_Energy_ev	-4282.51235
PM7_Electronic_Energy_ev	-31697.32726
PM7_Dipole_Debye	4.32318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	374.11
PM7_COSMO_Volue_cubic_ang	415.91
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	3.090100819672131
OPENEYE_Name	3-[4-(2-fluorophenyl)-6-(3-hydroxyphenyl)-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(nc(c2)c3cccc(c3)O)c4cccc(c4)O)F
Canonical_SMILES	Oc1cccc(c1)c1nc(cc(c1)c1ccccc1F)c1cccc(c1)O
InChI	1/C23H16FNO2/c24-21-10-2-1-9-20(21)17-13-22(15-5-3-7-18(26)11-15)25-23(14-17)16-6-4-8-19(27)12-16/h1-14,26-27H
InChI_3D	1S/C23H16FNO2/c24-21-10-2-1-9-20(21)17-13-22(15-5-3-7-18(26)11-15)25-23(14-17)16-6-4-8-19(27)12-16/h1-14,26-27H
AuxInfo	1/0/N:1,2,3,4,6,7,8,9,5,10,11,12,13,14,15,16,18,19,20,17,21,22,23,27,24,25,26/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)(18,19)(22,23)(26,27)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s4;s2;;;;;s6d11;s7d12;d5;d13s14s17;d8s11;d9s12;d10s17;s13s15;d14s16;d22s23;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:.8721,-2.5001,0;.0089,-3.0051,0;-3.47,1.9925,0;2.6047,3.5014,0;.872,-1.5,0;-2.6003,1.4988,0;1.7394,3.0002,0;-3.4744,2.9977,0;3.4745,2.9975,0;-.8631,-2.5051,0;-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,-1,0;;-2.6091,3.5092,0;3.4789,1.9924,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6135,4.5092,0;4.3442,1.4911,0;-1.7395,-1.0026,0;1.3058,-2.7488,0;.0111,-3.5051,0;-3.9015,1.74,0;2.6048,4.0014,0;1.3046,-1.2494,0;-2.5981,.9988,0;1.3068,3.2508,0;-3.9092,3.2445,0;3.9072,3.2481,0;-1.2946,-2.7577,0;-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	CHEMBL5187107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187107.sdf