CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186797 (2528660)

Formula C₂₃H₁₆FNO₂

MW 357.38

InChIKey OHPPONMZUGQVGO-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 -28.40076

PM7_Total_Energy_ev -4282.46798

PM7_Electronic_Energy_ev -31940.83776

PM7_Dipole_Debye 1.85291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 371.76

PM7_COSMO_Volue_cubic_ang 414.74

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.8085

PM7_Electronigativity_ev 4.8085

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.7640971010161386

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

SMILES c1ccc(c(c1)c2cc(cc(n2)c3ccccc3O)c4cccc(c4)F)O

Canonical_SMILES Fc1cccc(c1)c1cc(nc(c1)c1ccccc1O)c1ccccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,5,8,11,6,7,9,10,12,13,14,15,18,21,16,17,22,23,19,20,27,24,25,26/E:(1,2)(3,4)(8,9)(10,11)(13,14)(18,19)(20,21)(22,23)(26,27)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;;s8d12;d6;d7;d13s14s15;d9s16;d10s17;d11s12;s13s16;d14s17;d22s23;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:-3.4701,1.9898,0;2.6025,3.5028,0;-3.4789,2.9898,0;3.47,3.0053,0;.8697,-2.5013,0;-2.6025,1.4924,0;1.735,3.0053,0;.8653,-1.5013,0;-2.6113,3.4976,0;3.47,2.0001,0;-.0001,-3.0052,0;-.8698,-1.5039,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-1.735,3.0053,0;2.6025,1.4924,0;-.8743,-2.509,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8719,3.5104,0;2.6025,.4924,0;-1.7396,-3.0103,0;-3.9016,1.7373,0;2.6025,4.0028,0;-3.9137,3.2366,0;3.9026,3.256,0;1.3034,-2.75,0;-2.6003,.9924,0;1.3023,3.256,0;1.298,-1.2506,0;-2.6158,3.9975,0;3.9037,1.7514,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-1.3001,.2469,0;1.3001,.2469,0;-.8749,4.0104,0;3.0355,.2424,0;

Duplicates CHEMBL5186797

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186797.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186797.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186797.sdf

Formula	C₂₃H₁₆FNO₂
MW	357.38
InChIKey	OHPPONMZUGQVGO-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	-28.40076
PM7_Total_Energy_ev	-4282.46798
PM7_Electronic_Energy_ev	-31940.83776
PM7_Dipole_Debye	1.85291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	371.76
PM7_COSMO_Volue_cubic_ang	414.74
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.8085
PM7_Electronigativity_ev	4.8085
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.7640971010161386
OPENEYE_Name	2-[4-(3-fluorophenyl)-6-(2-hydroxyphenyl)-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(cc(n2)c3ccccc3O)c4cccc(c4)F)O
Canonical_SMILES	Fc1cccc(c1)c1cc(nc(c1)c1ccccc1O)c1ccccc1O
InChI	1/C23H16FNO2/c24-17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-22(18)26)25-21(14-16)19-9-2-4-11-23(19)27/h1-14,26-27H
InChI_3D	1S/C23H16FNO2/c24-17-7-5-6-15(12-17)16-13-20(18-8-1-3-10-22(18)26)25-21(14-16)19-9-2-4-11-23(19)27/h1-14,26-27H
AuxInfo	1/0/N:1,2,3,4,5,8,11,6,7,9,10,12,13,14,15,18,21,16,17,22,23,19,20,27,24,25,26/E:(1,2)(3,4)(8,9)(10,11)(13,14)(18,19)(20,21)(22,23)(26,27)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;s3;s4;s5;;;;s8d12;d6;d7;d13s14s15;d9s16;d10s17;d11s12;s13s16;d14s17;d22s23;s19;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;/rC:-3.4701,1.9898,0;2.6025,3.5028,0;-3.4789,2.9898,0;3.47,3.0053,0;.8697,-2.5013,0;-2.6025,1.4924,0;1.735,3.0053,0;.8653,-1.5013,0;-2.6113,3.4976,0;3.47,2.0001,0;-.0001,-3.0052,0;-.8698,-1.5039,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;;-1.735,3.0053,0;2.6025,1.4924,0;-.8743,-2.509,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.8719,3.5104,0;2.6025,.4924,0;-1.7396,-3.0103,0;-3.9016,1.7373,0;2.6025,4.0028,0;-3.9137,3.2366,0;3.9026,3.256,0;1.3034,-2.75,0;-2.6003,.9924,0;1.3023,3.256,0;1.298,-1.2506,0;-2.6158,3.9975,0;3.9037,1.7514,0;.0021,-3.5052,0;-1.3024,-1.2532,0;-1.3001,.2469,0;1.3001,.2469,0;-.8749,4.0104,0;3.0355,.2424,0;
Duplicates	CHEMBL5186797
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186797.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186797.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186797.sdf