CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111620 (12673)

Formula C₂₀H₁₄ClF₃N₄O₃

MW 450.81

InChIKey WFTBLYUVDBPJAV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.3819

PSA 97.11

MR 109.564

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.32729

PM7_Total_Energy_ev -5938.84439

PM7_Electronic_Energy_ev -47013.05344

PM7_Dipole_Debye 1.07785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.929

PM7_COSMO_Area_square_ang 370.49

PM7_COSMO_Volue_cubic_ang 472.93

PM7_Electron_Affinity_ev 1.929

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -5.597

PM7_Electronigativity_ev 5.597

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 4.270230234460196

OPENEYE_Name 3-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-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)c4c(cc(cn4)C(F)(F)F)Cl

Canonical_SMILES OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ncc(cc1Cl)C(F)(F)F

InChI 1/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31)/f/h27H

InChI_3D 1S/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31)

AuxInfo 1/1/N:1,17,2,4,18,19,3,5,6,9,7,8,10,13,14,11,12,15,16,20,31,28,29,30,22,21,24,23,27,25,26/E:(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d6s7;d3s5;s3;d10;d7;s8;s11d13;s13;s14;;s17;s17;s9;d5s11;d4s12;s6s12s18;s15s16;d15;d16;s19;s20;s20;s20;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s24;s27;/rC:;.868,.5079,0;6.4902,.8089,0;0,-1.0058,0;5.4745,-.5978,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;6.3915,-.1862,0;5.6811,1.3966,0;4.764,.985,0;1.736,-1.0071,0;3.0028,1.262,0;3.9549,1.5727,0;2.4162,2.0718,0;3.9561,2.5743,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;7.2032,-.7704,0;4.6561,-.0143,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0004,2.8839,0;1.4162,2.0701,0;4.7652,3.162,0;3.9297,-5.1227,0;7.7873,.0413,0;6.619,-1.582,0;8.0148,-1.3545,0;5.784,2.3913,0;-.4337,.2487,0;.868,1.0079,0;6.9463,1.0137,0;-.4327,-1.2564,0;5.4252,-1.0954,0;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;2.8445,3.359,0;4.4188,-5.2267,0;

Duplicates CHEMBL111620

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111620.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111620.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111620.sdf

Formula	C₂₀H₁₄ClF₃N₄O₃
MW	450.81
InChIKey	WFTBLYUVDBPJAV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.3819
PSA	97.11
MR	109.564
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.32729
PM7_Total_Energy_ev	-5938.84439
PM7_Electronic_Energy_ev	-47013.05344
PM7_Dipole_Debye	1.07785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.929
PM7_COSMO_Area_square_ang	370.49
PM7_COSMO_Volue_cubic_ang	472.93
PM7_Electron_Affinity_ev	1.929
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-5.597
PM7_Electronigativity_ev	5.597
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	4.270230234460196
OPENEYE_Name	3-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-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)c4c(cc(cn4)C(F)(F)F)Cl
Canonical_SMILES	OCCCn1cc(c2c1nccc2)C1=C(C(=O)NC1=O)c1ncc(cc1Cl)C(F)(F)F
InChI	1/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31)/f/h27H
InChI_3D	1S/C20H14ClF3N4O3/c21-13-7-10(20(22,23)24)8-26-16(13)15-14(18(30)27-19(15)31)12-9-28(5-2-6-29)17-11(12)3-1-4-25-17/h1,3-4,7-9,29H,2,5-6H2,(H,27,30,31)
AuxInfo	1/1/N:1,17,2,4,18,19,3,5,6,9,7,8,10,13,14,11,12,15,16,20,31,28,29,30,22,21,24,23,27,25,26/E:(22,23,24)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFClHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d6s7;d3s5;s3;d10;d7;s8;s11d13;s13;s14;;s17;s17;s9;d5s11;d4s12;s6s12s18;s15s16;d15;d16;s19;s20;s20;s20;s10;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s24;s27;/rC:;.868,.5079,0;6.4902,.8089,0;0,-1.0058,0;5.4745,-.5978,0;3.2858,-.5036,0;1.736,0,0;2.6938,.311,0;6.3915,-.1862,0;5.6811,1.3966,0;4.764,.985,0;1.736,-1.0071,0;3.0028,1.262,0;3.9549,1.5727,0;2.4162,2.0718,0;3.9561,2.5743,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;7.2032,-.7704,0;4.6561,-.0143,0;.868,-1.5037,0;2.6938,-1.3184,0;3.0004,2.8839,0;1.4162,2.0701,0;4.7652,3.162,0;3.9297,-5.1227,0;7.7873,.0413,0;6.619,-1.582,0;8.0148,-1.3545,0;5.784,2.3913,0;-.4337,.2487,0;.868,1.0079,0;6.9463,1.0137,0;-.4327,-1.2564,0;5.4252,-1.0954,0;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;2.8445,3.359,0;4.4188,-5.2267,0;
Duplicates	CHEMBL111620
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111620.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111620.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111620.sdf