CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112396 (13587)

Formula C₂₀H₁₅FN₄O

MW 346.36

InChIKey DKSOHNUQIJWTPQ-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.4624

PSA 70.67

MR 99.0314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.40428

PM7_Total_Energy_ev -4163.89568

PM7_Electronic_Energy_ev -30601.55389

PM7_Dipole_Debye 4.19824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.73

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 353.82

PM7_COSMO_Volue_cubic_ang 395.96

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 8.73

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.8295

PM7_Electronigativity_ev 4.8295

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.9898820984489167

OPENEYE_Name ~{N}-[2-(4-fluorophenyl)-3-(4-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]acetamide

SMILES c1cc(nc2c1c(c([nH]2)c3ccc(cc3)F)c4ccncc4)NC(=O)C

Canonical_SMILES CC(=O)Nc1ccc2c(n1)[nH]c(c2c1ccncc1)c1ccc(cc1)F

InChI 1/C20H15FN4O/c1-12(26)23-17-7-6-16-18(13-8-10-22-11-9-13)19(25-20(16)24-17)14-2-4-15(21)5-3-14/h2-11H,1H3,(H2,23,24,25,26)/f/h23,25H

InChI_3D 1S/C20H15FN4O/c1-12(26)23-17-7-6-16-18(13-8-10-22-11-9-13)19(25-20(16)24-17)14-2-4-15(21)5-3-14/h2-11H,1H3,(H2,23,24,25,26)

AuxInfo 1/1/N:20,2,3,4,5,1,6,7,8,9,10,19,13,12,15,11,18,14,16,17,26,21,24,22,23,25/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;s1;s2d3;s7d8;s11s13;s4d5;s12d14;d11;s6;;s19;s9d10;s17d18;s16s17;s18s19;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s23;s24;/rC:.868,.5079,0;5.5332,.364,0;5.5334,-1.371,0;6.5384,.3641,0;6.5386,-1.3709,0;;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;1.736,0,0;5.0358,-.5035,0;3.0028,1.262,0;2.6938,.311,0;7.0462,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;0,-1.0058,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.6242,3.174,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;.0028,-3.0058,0;8.0462,-.5033,0;.868,1.0079,0;5.2826,.7967,0;5.2827,-1.8036,0;6.7871,.7979,0;6.7873,-1.8046,0;-.4337,.2487,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;

Duplicates CHEMBL112396

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112396.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112396.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112396.sdf

Formula	C₂₀H₁₅FN₄O
MW	346.36
InChIKey	DKSOHNUQIJWTPQ-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.4624
PSA	70.67
MR	99.0314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.40428
PM7_Total_Energy_ev	-4163.89568
PM7_Electronic_Energy_ev	-30601.55389
PM7_Dipole_Debye	4.19824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.73
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	353.82
PM7_COSMO_Volue_cubic_ang	395.96
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	8.73
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.8295
PM7_Electronigativity_ev	4.8295
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.9898820984489167
OPENEYE_Name	~{N}-[2-(4-fluorophenyl)-3-(4-pyridyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]acetamide
SMILES	c1cc(nc2c1c(c([nH]2)c3ccc(cc3)F)c4ccncc4)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc2c(n1)[nH]c(c2c1ccncc1)c1ccc(cc1)F
InChI	1/C20H15FN4O/c1-12(26)23-17-7-6-16-18(13-8-10-22-11-9-13)19(25-20(16)24-17)14-2-4-15(21)5-3-14/h2-11H,1H3,(H2,23,24,25,26)/f/h23,25H
InChI_3D	1S/C20H15FN4O/c1-12(26)23-17-7-6-16-18(13-8-10-22-11-9-13)19(25-20(16)24-17)14-2-4-15(21)5-3-14/h2-11H,1H3,(H2,23,24,25,26)
AuxInfo	1/1/N:20,2,3,4,5,1,6,7,8,9,10,19,13,12,15,11,18,14,16,17,26,21,24,22,23,25/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;d7;s8;s1;s2d3;s7d8;s11s13;s4d5;s12d14;d11;s6;;s19;s9d10;s17d18;s16s17;s18s19;d19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s23;s24;/rC:.868,.5079,0;5.5332,.364,0;5.5334,-1.371,0;6.5384,.3641,0;6.5386,-1.3709,0;;2.3316,2.0033,0;3.9816,1.4671,0;2.6422,2.9593,0;4.2923,2.4231,0;1.736,0,0;5.0358,-.5035,0;3.0028,1.262,0;2.6938,.311,0;7.0462,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;0,-1.0058,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.6242,3.174,0;.868,-1.5037,0;2.6938,-1.3184,0;-.8653,-1.507,0;.0028,-3.0058,0;8.0462,-.5033,0;.868,1.0079,0;5.2826,.7967,0;5.2827,-1.8036,0;6.7871,.7979,0;6.7873,-1.8046,0;-.4337,.2487,0;1.8426,1.8986,0;4.3156,1.095,0;2.3066,3.3299,0;4.7817,2.5256,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;2.8483,-1.7939,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL112396
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112396.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112396.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112396.sdf