CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191527 (2533863)

Formula C₂₃H₂₁FN₄O₃

MW 420.44

InChIKey YPVIZVDRHDFYSG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

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 2.44

logP 3.8075

PSA 88.63

MR 115.341

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.5907

PM7_Total_Energy_ev -5203.44878

PM7_Electronic_Energy_ev -41497.03729

PM7_Dipole_Debye 2.86899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 433.06

PM7_COSMO_Volue_cubic_ang 477.35

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -4.7415

PM7_Electronigativity_ev 4.7415

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 2.8169179614083446

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

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

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

InChI 1/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31)/f/h26H

InChI_3D 1S/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31)

AuxInfo 1/1/N:20,21,22,15,16,14,1,3,2,4,5,23,17,19,9,7,6,8,10,13,12,11,18,31,24,27,25,26,30,29,28/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;s17;s19;;s9;d4;s5s22s24;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;s27;s30;/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;-.8653,-1.507,0;3.981,1.4699,0;7.4353,-4.7811,0;1.6053,-6.4009,0;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;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.298,-1.7576,0;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;1.2347,-6.0652,0;1.9759,-6.7366,0;1.8445,-2.9086,0;.4452,-7.0366,0;

Duplicates CHEMBL5191527

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191527.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191527.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191527.sdf

Formula	C₂₃H₂₁FN₄O₃
MW	420.44
InChIKey	YPVIZVDRHDFYSG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
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	2.44
logP	3.8075
PSA	88.63
MR	115.341
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.5907
PM7_Total_Energy_ev	-5203.44878
PM7_Electronic_Energy_ev	-41497.03729
PM7_Dipole_Debye	2.86899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	433.06
PM7_COSMO_Volue_cubic_ang	477.35
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-4.7415
PM7_Electronigativity_ev	4.7415
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	2.8169179614083446
OPENEYE_Name	3-acetyl-~{N}-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-methyl-indolizine-1-carboxamide
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(n3c2cc(cc3)C)C(=O)C)F)c4cnn(c4)C
Canonical_SMILES	OCc1cc(NC(=O)c2cc(n3c2cc(C)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F
InChI	1/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31)/f/h26H
InChI_3D	1S/C23H21FN4O3/c1-13-4-5-28-20(14(2)30)9-18(21(28)6-13)23(31)26-19-8-15(12-29)7-17(22(19)24)16-10-25-27(3)11-16/h4-11,29H,12H2,1-3H3,(H,26,31)
AuxInfo	1/1/N:20,21,22,15,16,14,1,3,2,4,5,23,17,19,9,7,6,8,10,13,12,11,18,31,24,27,25,26,30,29,28/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;s17;s19;;s9;d4;s5s22s24;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;s27;s30;/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;-.8653,-1.507,0;3.981,1.4699,0;7.4353,-4.7811,0;1.6053,-6.4009,0;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;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.298,-1.7576,0;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;1.2347,-6.0652,0;1.9759,-6.7366,0;1.8445,-2.9086,0;.4452,-7.0366,0;
Duplicates	CHEMBL5191527
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191527.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191527.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191527.sdf