CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187383 (2529290)

Formula C₂₃H₁₆FNO₂

MW 357.38

InChIKey RDKQHTAHNNUKCZ-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 4.94

logP 5.6329

PSA 53.35

MR 104.549

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.94146

PM7_Total_Energy_ev -4282.54138

PM7_Electronic_Energy_ev -31506.91237

PM7_Dipole_Debye 2.91425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 374.28

PM7_COSMO_Volue_cubic_ang 415.41

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.926074546755725

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

SMILES c1ccc(c(c1)c2cc(cc(n2)c3cccc(c3)O)c4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)c1cc(nc(c1)c1ccccc1O)c1cccc(c1)O

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

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

AuxInfo 1/0/N:1,2,3,5,9,4,8,6,7,10,11,12,13,14,15,16,18,21,19,17,22,23,20,27,24,25,26/E:(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;;;s6d7;s5d12;d4;d13s14s15;d9s12;d8s17;s10d11;s13s16;d14s17;d22s23;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:2.6025,3.5028,0;3.47,3.0053,0;-3.47,1.9925,0;1.735,3.0053,0;-2.6003,1.4988,0;.8675,-1.4975,0;-.8675,-1.4975,0;3.47,2.0001,0;-3.4744,2.9977,0;.8675,-2.5027,0;-.8675,-2.5027,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-2.6091,3.5092,0;2.6025,1.4924,0;0,-3.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;0,-4.0104,0;2.6025,4.0028,0;3.9026,3.256,0;-3.9015,1.74,0;1.3023,3.256,0;-2.5981,.9988,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;3.9037,1.7514,0;-3.9092,3.2445,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;3.0355,.2424,0;

Duplicates CHEMBL5187383

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187383.sdf

Formula	C₂₃H₁₆FNO₂
MW	357.38
InChIKey	RDKQHTAHNNUKCZ-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	4.94
logP	5.6329
PSA	53.35
MR	104.549
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.94146
PM7_Total_Energy_ev	-4282.54138
PM7_Electronic_Energy_ev	-31506.91237
PM7_Dipole_Debye	2.91425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	374.28
PM7_COSMO_Volue_cubic_ang	415.41
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.926074546755725
OPENEYE_Name	2-[4-(4-fluorophenyl)-6-(3-hydroxyphenyl)-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(cc(n2)c3cccc(c3)O)c4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)c1cc(nc(c1)c1ccccc1O)c1cccc(c1)O
InChI	1/C23H16FNO2/c24-18-10-8-15(9-11-18)17-13-21(16-4-3-5-19(26)12-16)25-22(14-17)20-6-1-2-7-23(20)27/h1-14,26-27H
InChI_3D	1S/C23H16FNO2/c24-18-10-8-15(9-11-18)17-13-21(16-4-3-5-19(26)12-16)25-22(14-17)20-6-1-2-7-23(20)27/h1-14,26-27H
AuxInfo	1/0/N:1,2,3,5,9,4,8,6,7,10,11,12,13,14,15,16,18,21,19,17,22,23,20,27,24,25,26/E:(8,9)(10,11)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;s3;d6;s7;;;;s6d7;s5d12;d4;d13s14s15;d9s12;d8s17;s10d11;s13s16;d14s17;d22s23;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:2.6025,3.5028,0;3.47,3.0053,0;-3.47,1.9925,0;1.735,3.0053,0;-2.6003,1.4988,0;.8675,-1.4975,0;-.8675,-1.4975,0;3.47,2.0001,0;-3.4744,2.9977,0;.8675,-2.5027,0;-.8675,-2.5027,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-2.6091,3.5092,0;2.6025,1.4924,0;0,-3.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;0,-4.0104,0;2.6025,4.0028,0;3.9026,3.256,0;-3.9015,1.74,0;1.3023,3.256,0;-2.5981,.9988,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;3.9037,1.7514,0;-3.9092,3.2445,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;3.0355,.2424,0;
Duplicates	CHEMBL5187383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187383.sdf