CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189533 (2531621)

Formula C₂₄H₂₁FN₄O₅

MW 464.45

InChIKey YVZLXUIZQINKLW-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.802

PSA 103.93

MR 122.018

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.60501

PM7_Total_Energy_ev -5916.43163

PM7_Electronic_Energy_ev -48467.26841

PM7_Dipole_Debye 2.23141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 467.98

PM7_COSMO_Volue_cubic_ang 516.88

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.9717132849637227

OPENEYE_Name methyl 3-[(3-acetyl-7-methoxy-indolizine-1-carbonyl)amino]-4-fluoro-5-(1-methylpyrazol-4-yl)benzoate

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

Canonical_SMILES COC(=O)c1cc(NC(=O)c2cc(n3c2cc(OC)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F

InChI 1/C24H21FN4O5/c1-13(30)20-10-18(21-9-16(33-3)5-6-29(20)21)23(31)27-19-8-14(24(32)34-4)7-17(22(19)25)15-11-26-28(2)12-15/h5-12H,1-4H3,(H,27,31)/f/h27H

InChI_3D 1S/C24H21FN4O5/c1-13(30)20-10-18(21-9-16(33-3)5-6-29(20)21)23(31)27-19-8-14(24(32)34-4)7-17(22(19)25)15-11-26-28(2)12-15/h5-12H,1-4H3,(H,27,31)

AuxInfo 1/1/N:21,22,23,24,15,16,1,2,14,3,4,5,20,8,7,17,6,9,10,13,12,11,18,19,34,25,28,26,27,31,29,30,32,33/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s1d2;s3;s2;s6d10;d9;d3;s12;;d15;d14s15;s9;s8;s13;s20;;;;d4;s5s22s25;s12s13s16;s10s18;d18;d19;d20;s17s23;s19s24;s11;s1;s2;s3;s4;s5;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;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;3.0028,-2.2695,0;1.6053,-6.4009,0;3.0029,1.262,0;3.981,1.4699,0;7.4353,-4.7811,0;-.8639,-2.507,0;1.2401,-8.094,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.6278,-6.19,0;2.3337,2.0052,0;-.8653,-1.507,0;1.9115,-7.3529,0;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;1.6107,-8.4297,0;.8695,-7.7583,0;.9044,-8.4646,0;1.8445,-2.9086,0;

Duplicates CHEMBL5189533

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189533.sdf

Formula	C₂₄H₂₁FN₄O₅
MW	464.45
InChIKey	YVZLXUIZQINKLW-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.802
PSA	103.93
MR	122.018
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.60501
PM7_Total_Energy_ev	-5916.43163
PM7_Electronic_Energy_ev	-48467.26841
PM7_Dipole_Debye	2.23141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	467.98
PM7_COSMO_Volue_cubic_ang	516.88
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.9717132849637227
OPENEYE_Name	methyl 3-[(3-acetyl-7-methoxy-indolizine-1-carbonyl)amino]-4-fluoro-5-(1-methylpyrazol-4-yl)benzoate
SMILES	c1c(c(c(cc1C(=O)OC)NC(=O)c2cc(n3c2cc(cc3)OC)C(=O)C)F)c4cnn(c4)C
Canonical_SMILES	COC(=O)c1cc(NC(=O)c2cc(n3c2cc(OC)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F
InChI	1/C24H21FN4O5/c1-13(30)20-10-18(21-9-16(33-3)5-6-29(20)21)23(31)27-19-8-14(24(32)34-4)7-17(22(19)25)15-11-26-28(2)12-15/h5-12H,1-4H3,(H,27,31)/f/h27H
InChI_3D	1S/C24H21FN4O5/c1-13(30)20-10-18(21-9-16(33-3)5-6-29(20)21)23(31)27-19-8-14(24(32)34-4)7-17(22(19)25)15-11-26-28(2)12-15/h5-12H,1-4H3,(H,27,31)
AuxInfo	1/1/N:21,22,23,24,15,16,1,2,14,3,4,5,20,8,7,17,6,9,10,13,12,11,18,19,34,25,28,26,27,31,29,30,32,33/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s1d2;s3;s2;s6d10;d9;d3;s12;;d15;d14s15;s9;s8;s13;s20;;;;d4;s5s22s25;s12s13s16;s10s18;d18;d19;d20;s17s23;s19s24;s11;s1;s2;s3;s4;s5;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;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;3.0028,-2.2695,0;1.6053,-6.4009,0;3.0029,1.262,0;3.981,1.4699,0;7.4353,-4.7811,0;-.8639,-2.507,0;1.2401,-8.094,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.6278,-6.19,0;2.3337,2.0052,0;-.8653,-1.507,0;1.9115,-7.3529,0;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;1.6107,-8.4297,0;.8695,-7.7583,0;.9044,-8.4646,0;1.8445,-2.9086,0;
Duplicates	CHEMBL5189533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189533.sdf