CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195875 (2538616)

Formula C₂₄H₂₃FN₄O₃

MW 434.47

InChIKey SFGPNFSDIZKATC-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.0615

PSA 88.63

MR 120.148

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.94831

PM7_Total_Energy_ev -5353.36885

PM7_Electronic_Energy_ev -43714.9694

PM7_Dipole_Debye 2.89678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 451.76

PM7_COSMO_Volue_cubic_ang 499.83

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 7.994

PM7_Global_Hardness_ev 3.997

PM7_Global_Softness_ev 0.2501876407305479

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.99925

PM7_Electrophilicity_ev 2.7998950462847136

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

SMILES c1c(c(c(cc1CO)NC(=O)c2cc(n3c2cc(cc3)CC)C(=O)C)F)c4cnn(c4)C

Canonical_SMILES OCc1cc(NC(=O)c2cc(n3c2cc(CC)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F

InChI 1/C24H23FN4O3/c1-4-15-5-6-29-21(14(2)31)10-19(22(29)9-15)24(32)27-20-8-16(13-30)7-18(23(20)25)17-11-26-28(3)12-17/h5-12,30H,4,13H2,1-3H3,(H,27,32)/f/h27H

InChI_3D 1S/C24H23FN4O3/c1-4-15-5-6-29-21(14(2)31)10-19(22(29)9-15)24(32)27-20-8-16(13-30)7-18(23(20)25)17-11-26-28(3)12-17/h5-12,30H,4,13H2,1-3H3,(H,27,32)

AuxInfo 1/1/N:21,20,22,24,15,16,1,3,14,2,4,5,23,19,17,9,7,6,8,10,13,12,11,18,32,25,28,26,27,31,30,29/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;s19;;;s9;s17s21;d4;s5s22s25;s12s13s16;s10s18;d18;d19;s23;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:3.2536,-5.8734,0;3.2858,-.5036,0;1.9677,-4.7086,0;5.3078,-6.2575,0;5.6544,-4.6775,0;3.9284,-5.1285,0;4.9053,-5.3422,0;2.6938,-1.3184,0;2.2767,-5.6598,0;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;3.0029,1.262,0;3.981,1.4699,0;-1.7306,-2.0082,0;7.4353,-4.7811,0;1.6053,-6.4009,0;-.8653,-1.507,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.9809,-2.4774,0;2.3337,2.0052,0;.9339,-7.142,0;4.2977,-3.4286,0;3.406,-6.3497,0;3.7858,-.5036,0;1.4788,-4.6039,0;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;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;1.2347,-6.0652,0;1.9759,-6.7366,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;1.8445,-2.9086,0;.4452,-7.0366,0;

Duplicates CHEMBL5195875

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195875.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195875.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195875.sdf

Formula	C₂₄H₂₃FN₄O₃
MW	434.47
InChIKey	SFGPNFSDIZKATC-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.0615
PSA	88.63
MR	120.148
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.94831
PM7_Total_Energy_ev	-5353.36885
PM7_Electronic_Energy_ev	-43714.9694
PM7_Dipole_Debye	2.89678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	451.76
PM7_COSMO_Volue_cubic_ang	499.83
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	7.994
PM7_Global_Hardness_ev	3.997
PM7_Global_Softness_ev	0.2501876407305479
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.99925
PM7_Electrophilicity_ev	2.7998950462847136
OPENEYE_Name	3-acetyl-7-ethyl-~{N}-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]indolizine-1-carboxamide
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(n3c2cc(cc3)CC)C(=O)C)F)c4cnn(c4)C
Canonical_SMILES	OCc1cc(NC(=O)c2cc(n3c2cc(CC)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F
InChI	1/C24H23FN4O3/c1-4-15-5-6-29-21(14(2)31)10-19(22(29)9-15)24(32)27-20-8-16(13-30)7-18(23(20)25)17-11-26-28(3)12-17/h5-12,30H,4,13H2,1-3H3,(H,27,32)/f/h27H
InChI_3D	1S/C24H23FN4O3/c1-4-15-5-6-29-21(14(2)31)10-19(22(29)9-15)24(32)27-20-8-16(13-30)7-18(23(20)25)17-11-26-28(3)12-17/h5-12,30H,4,13H2,1-3H3,(H,27,32)
AuxInfo	1/1/N:21,20,22,24,15,16,1,3,14,2,4,5,23,19,17,9,7,6,8,10,13,12,11,18,32,25,28,26,27,31,30,29/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;s19;;;s9;s17s21;d4;s5s22s25;s12s13s16;s10s18;d18;d19;s23;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s31;/rC:3.2536,-5.8734,0;3.2858,-.5036,0;1.9677,-4.7086,0;5.3078,-6.2575,0;5.6544,-4.6775,0;3.9284,-5.1285,0;4.9053,-5.3422,0;2.6938,-1.3184,0;2.2767,-5.6598,0;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;3.0029,1.262,0;3.981,1.4699,0;-1.7306,-2.0082,0;7.4353,-4.7811,0;1.6053,-6.4009,0;-.8653,-1.507,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.9809,-2.4774,0;2.3337,2.0052,0;.9339,-7.142,0;4.2977,-3.4286,0;3.406,-6.3497,0;3.7858,-.5036,0;1.4788,-4.6039,0;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;-1.9813,-1.5756,0;-1.48,-2.4409,0;-2.1633,-2.2588,0;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;1.2347,-6.0652,0;1.9759,-6.7366,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;1.8445,-2.9086,0;.4452,-7.0366,0;
Duplicates	CHEMBL5195875
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195875.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195875.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195875.sdf