CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188779 (2530777)

Formula C₂₃H₁₆FNO₂

MW 357.38

InChIKey OWIKNTBLAMGDAC-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 -28.85521

PM7_Total_Energy_ev -4282.49111

PM7_Electronic_Energy_ev -32012.06417

PM7_Dipole_Debye 3.54758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.052

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 372.45

PM7_COSMO_Volue_cubic_ang 411.97

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 9.052

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 2.861499040307102

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

SMILES c1ccc(c(c1)c2cc(cc(n2)c3cccc(c3)O)c4ccccc4F)O

Canonical_SMILES Oc1cccc(c1)c1nc(cc(c1)c1ccccc1F)c1ccccc1O

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

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

AuxInfo 1/0/N:2,1,4,3,5,8,10,6,7,11,9,12,13,14,15,18,19,16,17,21,22,23,20,27,24,25,26/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1;d5;s3;s5;s4;;;;s8d12;d6;d7;d13s14s16;d10s12;d9s17;d11s16;s13s15;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;.8721,-2.5001,0;3.47,3.0053,0;.0089,-3.0051,0;-3.47,1.9925,0;.872,-1.5,0;1.735,3.0053,0;-2.6003,1.4988,0;3.47,2.0001,0;-3.4744,2.9977,0;-.8631,-2.5051,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;;-2.6091,3.5092,0;2.6025,1.4924,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;-1.7395,-1.0026,0;2.6025,4.0028,0;1.3058,-2.7488,0;3.9026,3.256,0;.0111,-3.5051,0;-3.9015,1.74,0;1.3046,-1.2494,0;1.3023,3.256,0;-2.5981,.9988,0;3.9037,1.7514,0;-3.9092,3.2445,0;-1.2946,-2.7577,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;3.0355,.2424,0;

Duplicates CHEMBL5188779

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188779.sdf

Formula	C₂₃H₁₆FNO₂
MW	357.38
InChIKey	OWIKNTBLAMGDAC-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	-28.85521
PM7_Total_Energy_ev	-4282.49111
PM7_Electronic_Energy_ev	-32012.06417
PM7_Dipole_Debye	3.54758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.052
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	372.45
PM7_COSMO_Volue_cubic_ang	411.97
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	9.052
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	2.861499040307102
OPENEYE_Name	2-[4-(2-fluorophenyl)-6-(3-hydroxyphenyl)-2-pyridyl]phenol
SMILES	c1ccc(c(c1)c2cc(cc(n2)c3cccc(c3)O)c4ccccc4F)O
Canonical_SMILES	Oc1cccc(c1)c1nc(cc(c1)c1ccccc1F)c1ccccc1O
InChI	1/C23H16FNO2/c24-20-10-3-1-8-18(20)16-13-21(15-6-5-7-17(26)12-15)25-22(14-16)19-9-2-4-11-23(19)27/h1-14,26-27H
InChI_3D	1S/C23H16FNO2/c24-20-10-3-1-8-18(20)16-13-21(15-6-5-7-17(26)12-15)25-22(14-16)19-9-2-4-11-23(19)27/h1-14,26-27H
AuxInfo	1/0/N:2,1,4,3,5,8,10,6,7,11,9,12,13,14,15,18,19,16,17,21,22,23,20,27,24,25,26/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1;d5;s3;s5;s4;;;;s8d12;d6;d7;d13s14s16;d10s12;d9s17;d11s16;s13s15;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;.8721,-2.5001,0;3.47,3.0053,0;.0089,-3.0051,0;-3.47,1.9925,0;.872,-1.5,0;1.735,3.0053,0;-2.6003,1.4988,0;3.47,2.0001,0;-3.4744,2.9977,0;-.8631,-2.5051,0;-1.7394,3.0053,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;;-2.6091,3.5092,0;2.6025,1.4924,0;-.872,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6135,4.5092,0;2.6025,.4924,0;-1.7395,-1.0026,0;2.6025,4.0028,0;1.3058,-2.7488,0;3.9026,3.256,0;.0111,-3.5051,0;-3.9015,1.74,0;1.3046,-1.2494,0;1.3023,3.256,0;-2.5981,.9988,0;3.9037,1.7514,0;-3.9092,3.2445,0;-1.2946,-2.7577,0;-1.3068,3.256,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0477,4.7573,0;3.0355,.2424,0;
Duplicates	CHEMBL5188779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188779.sdf