CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195756 (2538489)

Formula C₂₃H₁₉FN₄O₄

MW 434.43

InChIKey DOZZDBKGOKGEAB-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.8279

PSA 94.7

MR 116.126

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.37665

PM7_Total_Energy_ev -5470.89263

PM7_Electronic_Energy_ev -43309.03202

PM7_Dipole_Debye 4.75792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.867

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 439.69

PM7_COSMO_Volue_cubic_ang 485.8

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.867

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.015246098174953

OPENEYE_Name 3-acetyl-~{N}-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide

SMILES c1c(c(c(cc1C=O)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C

Canonical_SMILES O=Cc1cc(NC(=O)c2cc(n3c2cc(OC)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F

InChI 1/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31)/f/h26H

InChI_3D 1S/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31)

AuxInfo 1/1/N:21,22,23,15,16,1,2,14,3,4,5,18,20,8,7,17,6,9,10,13,12,11,19,32,24,27,25,26,28,30,29,31/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s1d2;s3;s2;s6d10;d9;d3;s12;;d15;d14s15;s8;s9;s13;s20;;;d4;s5s22s24;s12s13s16;s10s19;d18;d19;d20;s17s23;s11;s1;s2;s3;s4;s5;s14;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:3.2536,-5.8734,0;1.9677,-4.7086,0;3.2858,-.5036,0;5.3078,-6.2575,0;5.6544,-4.6775,0;3.9284,-5.1285,0;4.9053,-5.3422,0;2.2767,-5.6598,0;2.6938,-1.3184,0;2.6426,-3.9637,0;3.6264,-4.1698,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;1.6053,-6.4009,0;3.0028,-2.2695,0;3.0029,1.262,0;3.981,1.4699,0;7.4353,-4.7811,0;-.8639,-2.507,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;1.9115,-7.3529,0;3.9809,-2.4774,0;2.3337,2.0052,0;-.8653,-1.507,0;4.2977,-3.4286,0;3.406,-6.3497,0;1.4788,-4.6039,0;3.7858,-.5036,0;5.0545,-6.6886,0;5.6052,-4.1799,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;1.1165,-6.2955,0;4.0849,.9808,0;3.8771,1.959,0;4.4701,1.5739,0;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.8445,-2.9086,0;

Duplicates CHEMBL5195756

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195756.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195756.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195756.sdf

Formula	C₂₃H₁₉FN₄O₄
MW	434.43
InChIKey	DOZZDBKGOKGEAB-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.8279
PSA	94.7
MR	116.126
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.37665
PM7_Total_Energy_ev	-5470.89263
PM7_Electronic_Energy_ev	-43309.03202
PM7_Dipole_Debye	4.75792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.867
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	439.69
PM7_COSMO_Volue_cubic_ang	485.8
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.867
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.015246098174953
OPENEYE_Name	3-acetyl-~{N}-[2-fluoro-5-formyl-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
SMILES	c1c(c(c(cc1C=O)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C
Canonical_SMILES	O=Cc1cc(NC(=O)c2cc(n3c2cc(OC)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F
InChI	1/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31)/f/h26H
InChI_3D	1S/C23H19FN4O4/c1-13(30)20-9-18(21-8-16(32-3)4-5-28(20)21)23(31)26-19-7-14(12-29)6-17(22(19)24)15-10-25-27(2)11-15/h4-12H,1-3H3,(H,26,31)
AuxInfo	1/1/N:21,22,23,15,16,1,2,14,3,4,5,18,20,8,7,17,6,9,10,13,12,11,19,32,24,27,25,26,28,30,29,31/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s1d2;s3;s2;s6d10;d9;d3;s12;;d15;d14s15;s8;s9;s13;s20;;;d4;s5s22s24;s12s13s16;s10s19;d18;d19;d20;s17s23;s11;s1;s2;s3;s4;s5;s14;s15;s16;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:3.2536,-5.8734,0;1.9677,-4.7086,0;3.2858,-.5036,0;5.3078,-6.2575,0;5.6544,-4.6775,0;3.9284,-5.1285,0;4.9053,-5.3422,0;2.2767,-5.6598,0;2.6938,-1.3184,0;2.6426,-3.9637,0;3.6264,-4.1698,0;1.736,-1.0071,0;2.6938,.311,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;1.6053,-6.4009,0;3.0028,-2.2695,0;3.0029,1.262,0;3.981,1.4699,0;7.4353,-4.7811,0;-.8639,-2.507,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;1.9115,-7.3529,0;3.9809,-2.4774,0;2.3337,2.0052,0;-.8653,-1.507,0;4.2977,-3.4286,0;3.406,-6.3497,0;1.4788,-4.6039,0;3.7858,-.5036,0;5.0545,-6.6886,0;5.6052,-4.1799,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;1.1165,-6.2955,0;4.0849,.9808,0;3.8771,1.959,0;4.4701,1.5739,0;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;1.8445,-2.9086,0;
Duplicates	CHEMBL5195756
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195756.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195756.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195756.sdf