CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111005 (11926)

Formula C₂₀H₁₅ClFN₃O₃

MW 399.81

InChIKey KAPPJOWDTJANRE-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.1072

PSA 84.22

MR 106.726

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.42856

PM7_Total_Energy_ev -4834.71227

PM7_Electronic_Energy_ev -38349.69157

PM7_Dipole_Debye 2.49291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 351.41

PM7_COSMO_Volue_cubic_ang 444.45

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -5.448

PM7_Electronigativity_ev 5.448

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 4.051420147420147

OPENEYE_Name 3-(2-chloro-4-fluoro-phenyl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

SMILES c1cc2c(cn(c2nc1)CCCO)C3=C(C(=O)NC3=O)c4ccc(cc4Cl)F

Canonical_SMILES OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccc(cc1Cl)F

InChI 1/C20H15ClFN3O3/c21-15-9-11(22)4-5-13(15)16-17(20(28)24-19(16)27)14-10-25(7-2-8-26)18-12(14)3-1-6-23-18/h1,3-6,9-10,26H,2,7-8H2,(H,24,27,28)/f/h24H

InChI_3D 1S/C20H15ClFN3O3/c21-15-9-11(22)4-5-13(15)16-17(20(28)24-19(16)27)14-10-25(7-2-8-26)18-12(14)3-1-6-23-18/h1,3-6,9-10,26H,2,7-8H2,(H,24,27,28)

AuxInfo 1/1/N:1,18,2,4,3,6,19,20,5,7,11,8,9,10,12,14,15,13,16,17,28,27,21,23,22,26,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2;s3;d7s8;s4d5;s5d9;d8;s9;s10d14;s14;s15;;s18;s18;d6s13;s7s13s19;s16s17;d16;d17;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s23;s26;/rC:;.868,.5079,0;5.2636,-.4576,0;6.0727,-1.0454,0;7.0965,.3555,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;5.3716,.5418,0;2.6938,.311,0;6.9886,-.6439,0;6.2886,.9534,0;1.736,-1.0071,0;3.9557,1.5703,0;3.0028,1.262,0;3.9543,2.5703,0;2.4132,2.0716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0044,2.8839,0;4.7643,3.1567,0;1.4132,2.0715,0;3.9297,-5.1227,0;7.795,-1.2352,0;6.396,1.9476,0;-.4337,.2487,0;.868,1.0079,0;4.8066,-.6603,0;6.019,-1.5425,0;7.5545,.5562,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8512,3.3598,0;4.4188,-5.2267,0;

Duplicates CHEMBL111005

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111005.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111005.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111005.sdf

Formula	C₂₀H₁₅ClFN₃O₃
MW	399.81
InChIKey	KAPPJOWDTJANRE-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.1072
PSA	84.22
MR	106.726
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.42856
PM7_Total_Energy_ev	-4834.71227
PM7_Electronic_Energy_ev	-38349.69157
PM7_Dipole_Debye	2.49291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	351.41
PM7_COSMO_Volue_cubic_ang	444.45
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-5.448
PM7_Electronigativity_ev	5.448
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	4.051420147420147
OPENEYE_Name	3-(2-chloro-4-fluoro-phenyl)-4-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
SMILES	c1cc2c(cn(c2nc1)CCCO)C3=C(C(=O)NC3=O)c4ccc(cc4Cl)F
Canonical_SMILES	OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ccc(cc1Cl)F
InChI	1/C20H15ClFN3O3/c21-15-9-11(22)4-5-13(15)16-17(20(28)24-19(16)27)14-10-25(7-2-8-26)18-12(14)3-1-6-23-18/h1,3-6,9-10,26H,2,7-8H2,(H,24,27,28)/f/h24H
InChI_3D	1S/C20H15ClFN3O3/c21-15-9-11(22)4-5-13(15)16-17(20(28)24-19(16)27)14-10-25(7-2-8-26)18-12(14)3-1-6-23-18/h1,3-6,9-10,26H,2,7-8H2,(H,24,27,28)
AuxInfo	1/1/N:1,18,2,4,3,6,19,20,5,7,11,8,9,10,12,14,15,13,16,17,28,27,21,23,22,26,24,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFClHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2;s3;d7s8;s4d5;s5d9;d8;s9;s10d14;s14;s15;;s18;s18;d6s13;s7s13s19;s16s17;d16;d17;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s23;s26;/rC:;.868,.5079,0;5.2636,-.4576,0;6.0727,-1.0454,0;7.0965,.3555,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;5.3716,.5418,0;2.6938,.311,0;6.9886,-.6439,0;6.2886,.9534,0;1.736,-1.0071,0;3.9557,1.5703,0;3.0028,1.262,0;3.9543,2.5703,0;2.4132,2.0716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0044,2.8839,0;4.7643,3.1567,0;1.4132,2.0715,0;3.9297,-5.1227,0;7.795,-1.2352,0;6.396,1.9476,0;-.4337,.2487,0;.868,1.0079,0;4.8066,-.6603,0;6.019,-1.5425,0;7.5545,.5562,0;-.4327,-1.2564,0;3.7858,-.5036,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8512,3.3598,0;4.4188,-5.2267,0;
Duplicates	CHEMBL111005
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111005.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111005.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111005.sdf