CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196089 (2538847)

Formula C₂₃H₂₀FN₅O₄

MW 449.44

InChIKey KEKZIVGZZZRYHE-MJFISYMWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 3.8146

PSA 120.72

MR 118.834

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.31121

PM7_Total_Energy_ev -5671.3738

PM7_Electronic_Energy_ev -45865.95737

PM7_Dipole_Debye 5.19992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 450.51

PM7_COSMO_Volue_cubic_ang 498.51

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.021

PM7_Global_Hardness_ev 4.0105

PM7_Global_Softness_ev 0.24934546814611644

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.002625

PM7_Electrophilicity_ev 2.92596686822092

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

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

Canonical_SMILES COc1ccn2c(c1)c(cc2C(=O)C)C(=O)Nc1cc(cc(c1F)c1cnn(c1)C)C(=O)N

InChI 1/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32)/f/h27H,25H2

InChI_3D 1S/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32)

AuxInfo 1/1/N:21,22,23,15,16,1,2,14,3,4,5,20,8,7,17,6,9,10,13,12,11,18,19,33,27,24,28,25,26,31,29,30,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s1d2;s3;s2;s6d10;d9;d3;s12;;d15;d14s15;s8;s9;s13;s20;;;d4;s5s22s24;s12s13s16;s18;s10s19;d18;d19;d20;s17s23;s11;s1;s2;s3;s4;s5;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s27;s28;/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;1.9115,-7.3529,0;2.3336,-3.0126,0;.6278,-6.19,0;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;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;2.4002,-7.4583,0;1.5758,-7.7234,0;1.8445,-2.9086,0;

Duplicates CHEMBL5196089

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196089.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196089.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196089.sdf

Formula	C₂₃H₂₀FN₅O₄
MW	449.44
InChIKey	KEKZIVGZZZRYHE-MJFISYMWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	3.8146
PSA	120.72
MR	118.834
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.31121
PM7_Total_Energy_ev	-5671.3738
PM7_Electronic_Energy_ev	-45865.95737
PM7_Dipole_Debye	5.19992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	450.51
PM7_COSMO_Volue_cubic_ang	498.51
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.021
PM7_Global_Hardness_ev	4.0105
PM7_Global_Softness_ev	0.24934546814611644
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.002625
PM7_Electrophilicity_ev	2.92596686822092
OPENEYE_Name	3-acetyl-~{N}-[5-carbamoyl-2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-7-methoxy-indolizine-1-carboxamide
SMILES	c1c(c(c(cc1C(=O)N)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C
Canonical_SMILES	COc1ccn2c(c1)c(cc2C(=O)C)C(=O)Nc1cc(cc(c1F)c1cnn(c1)C)C(=O)N
InChI	1/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32)/f/h27H,25H2
InChI_3D	1S/C23H20FN5O4/c1-12(30)19-9-17(20-8-15(33-3)4-5-29(19)20)23(32)27-18-7-13(22(25)31)6-16(21(18)24)14-10-26-28(2)11-14/h4-11H,1-3H3,(H2,25,31)(H,27,32)
AuxInfo	1/1/N:21,22,23,15,16,1,2,14,3,4,5,20,8,7,17,6,9,10,13,12,11,18,19,33,27,24,28,25,26,31,29,30,32/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s1d2;s3;s2;s6d10;d9;d3;s12;;d15;d14s15;s8;s9;s13;s20;;;d4;s5s22s24;s12s13s16;s18;s10s19;d18;d19;d20;s17s23;s11;s1;s2;s3;s4;s5;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s27;s28;/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;1.9115,-7.3529,0;2.3336,-3.0126,0;.6278,-6.19,0;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;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;2.4002,-7.4583,0;1.5758,-7.7234,0;1.8445,-2.9086,0;
Duplicates	CHEMBL5196089
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196089.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196089.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196089.sdf