CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196571 (2539374)

Formula C₁₉H₁₄FN₃O

MW 319.34

InChIKey CMCQXLYLXLFGCS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.4396

PSA 50.8

MR 91.2107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.97329

PM7_Total_Energy_ev -3840.3522

PM7_Electronic_Energy_ev -25673.05483

PM7_Dipole_Debye 7.71184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 338.26

PM7_COSMO_Volue_cubic_ang 363.54

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -5.046

PM7_Electronigativity_ev 5.046

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.218164307381193

OPENEYE_Name 6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1~{H}-imidazo[4,5-b]pyridine

SMILES c1cc(ccc1c2nc3c([nH]2)cc(cn3)c4ccc(cc4)F)OC

Canonical_SMILES COc1ccc(cc1)c1nc2c([nH]1)cc(cn2)c1ccc(cc1)F

InChI 1/C19H14FN3O/c1-24-16-8-4-13(5-9-16)18-22-17-10-14(11-21-19(17)23-18)12-2-6-15(20)7-3-12/h2-11H,1H3,(H,21,22,23)/f/h22H

InChI_3D 1S/C19H14FN3O/c1-24-16-8-4-13(5-9-16)18-22-17-10-14(11-21-19(17)23-18)12-2-6-15(20)7-3-12/h2-11H,1H3,(H,21,22,23)

AuxInfo 1/1/N:19,3,4,1,2,7,8,5,6,9,10,11,12,13,16,15,14,18,17,24,20,22,21,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;d9s10s11;s9;s5d6;s7d8;d14;s12;;d10s17;s17d18;s14s18;s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s22;/rC:4.7834,-.3652,0;4.7832,1.3698,0;-1.7306,.9982,0;-.8675,2.5033,0;5.7886,-.3652,0;5.7884,1.3698,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.868,1.5137,0;;-.8675,1.5033,0;4.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;6.2962,.5024,0;-2.6115,2.5034,0;1.736,-.0013,0;3.2858,.5022,0;7.7961,1.3685,0;.868,-.4979,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-3.4789,3.0009,0;4.5327,-.7979,0;4.5326,1.8024,0;-1.7284,.4982,0;-.4348,2.7539,0;6.0373,-.7989,0;6.0371,1.8036,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.868,2.0137,0;-.4327,-.2506,0;7.3631,1.6185,0;8.2292,1.1185,0;8.0461,1.8015,0;2.8483,1.7923,0;

Duplicates CHEMBL5196571

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196571.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196571.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196571.sdf

Formula	C₁₉H₁₄FN₃O
MW	319.34
InChIKey	CMCQXLYLXLFGCS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.4396
PSA	50.8
MR	91.2107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.97329
PM7_Total_Energy_ev	-3840.3522
PM7_Electronic_Energy_ev	-25673.05483
PM7_Dipole_Debye	7.71184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	338.26
PM7_COSMO_Volue_cubic_ang	363.54
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-5.046
PM7_Electronigativity_ev	5.046
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.218164307381193
OPENEYE_Name	6-(4-fluorophenyl)-2-(4-methoxyphenyl)-1~{H}-imidazo[4,5-b]pyridine
SMILES	c1cc(ccc1c2nc3c([nH]2)cc(cn3)c4ccc(cc4)F)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2c([nH]1)cc(cn2)c1ccc(cc1)F
InChI	1/C19H14FN3O/c1-24-16-8-4-13(5-9-16)18-22-17-10-14(11-21-19(17)23-18)12-2-6-15(20)7-3-12/h2-11H,1H3,(H,21,22,23)/f/h22H
InChI_3D	1S/C19H14FN3O/c1-24-16-8-4-13(5-9-16)18-22-17-10-14(11-21-19(17)23-18)12-2-6-15(20)7-3-12/h2-11H,1H3,(H,21,22,23)
AuxInfo	1/1/N:19,3,4,1,2,7,8,5,6,9,10,11,12,13,16,15,14,18,17,24,20,22,21,23/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;d9s10s11;s9;s5d6;s7d8;d14;s12;;d10s17;s17d18;s14s18;s15s19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s22;/rC:4.7834,-.3652,0;4.7832,1.3698,0;-1.7306,.9982,0;-.8675,2.5033,0;5.7886,-.3652,0;5.7884,1.3698,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.868,1.5137,0;;-.8675,1.5033,0;4.2858,.5023,0;0,1.0058,0;1.736,1.0058,0;6.2962,.5024,0;-2.6115,2.5034,0;1.736,-.0013,0;3.2858,.5022,0;7.7961,1.3685,0;.868,-.4979,0;2.6938,-.3126,0;2.6938,1.3168,0;7.2962,.5024,0;-3.4789,3.0009,0;4.5327,-.7979,0;4.5326,1.8024,0;-1.7284,.4982,0;-.4348,2.7539,0;6.0373,-.7989,0;6.0371,1.8036,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.868,2.0137,0;-.4327,-.2506,0;7.3631,1.6185,0;8.2292,1.1185,0;8.0461,1.8015,0;2.8483,1.7923,0;
Duplicates	CHEMBL5196571
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196571.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196571.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196571.sdf