CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193196 (2535672)

Formula C₂₂H₂₀FN₅O₄

MW 437.43

InChIKey IBTJSQMTRVRKCB-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.7526

PSA 120.89

MR 115.199

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.55037

PM7_Total_Energy_ev -5548.51327

PM7_Electronic_Energy_ev -44088.61871

PM7_Dipole_Debye 3.24292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.743

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 439.53

PM7_COSMO_Volue_cubic_ang 483.2

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.743

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 2.906006580612503

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

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

Canonical_SMILES CNC(=O)c1cc(c2n1ccc(c2)O)C(=O)Nc1cc(CO)cc(c1F)c1cnn(c1)C

InChI 1/C22H20FN5O4/c1-24-22(32)19-8-16(18-7-14(30)3-4-28(18)19)21(31)26-17-6-12(11-29)5-15(20(17)23)13-9-25-27(2)10-13/h3-10,29-30H,11H2,1-2H3,(H,24,32)(H,26,31)/f/h24,26H

InChI_3D 1S/C22H20FN5O4/c1-24-22(32)19-8-16(18-7-14(30)3-4-28(18)19)21(31)26-17-6-12(11-29)5-15(20(17)23)13-9-25-27(2)10-13/h3-10,29-30H,11H2,1-2H3,(H,24,32)(H,26,31)

AuxInfo 1/1/N:21,20,15,16,1,3,14,2,4,5,22,9,7,17,6,8,10,12,13,11,18,19,32,27,23,26,24,25,31,30,28,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;;;s9;d4;s5s20s23;s12s13s16;s10s18;s19s21;d18;d19;s17;s22;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s30;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;7.4353,-4.7811,0;4.2901,2.421,0;1.6053,-6.4009,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.981,1.4699,0;3.9809,-2.4774,0;2.3337,2.0052,0;-.8653,-1.507,0;.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;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;4.7656,2.2664,0;3.8145,2.5755,0;4.4446,2.8965,0;1.2347,-6.0652,0;1.9759,-6.7366,0;1.8445,-2.9086,0;4.3156,1.0983,0;-.8646,-2.007,0;.4452,-7.0366,0;

Duplicates CHEMBL5193196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193196.sdf

Formula	C₂₂H₂₀FN₅O₄
MW	437.43
InChIKey	IBTJSQMTRVRKCB-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.7526
PSA	120.89
MR	115.199
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.55037
PM7_Total_Energy_ev	-5548.51327
PM7_Electronic_Energy_ev	-44088.61871
PM7_Dipole_Debye	3.24292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.743
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	439.53
PM7_COSMO_Volue_cubic_ang	483.2
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.743
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	2.906006580612503
OPENEYE_Name	~{N}1-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-hydroxy-~{N}3-methyl-indolizine-1,3-dicarboxamide
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(n3c2cc(cc3)O)C(=O)NC)F)c4cnn(c4)C
Canonical_SMILES	CNC(=O)c1cc(c2n1ccc(c2)O)C(=O)Nc1cc(CO)cc(c1F)c1cnn(c1)C
InChI	1/C22H20FN5O4/c1-24-22(32)19-8-16(18-7-14(30)3-4-28(18)19)21(31)26-17-6-12(11-29)5-15(20(17)23)13-9-25-27(2)10-13/h3-10,29-30H,11H2,1-2H3,(H,24,32)(H,26,31)/f/h24,26H
InChI_3D	1S/C22H20FN5O4/c1-24-22(32)19-8-16(18-7-14(30)3-4-28(18)19)21(31)26-17-6-12(11-29)5-15(20(17)23)13-9-25-27(2)10-13/h3-10,29-30H,11H2,1-2H3,(H,24,32)(H,26,31)
AuxInfo	1/1/N:21,20,15,16,1,3,14,2,4,5,22,9,7,17,6,8,10,12,13,11,18,19,32,27,23,26,24,25,31,30,28,29/F:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;;;s9;d4;s5s20s23;s12s13s16;s10s18;s19s21;d18;d19;s17;s22;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s27;s30;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;7.4353,-4.7811,0;4.2901,2.421,0;1.6053,-6.4009,0;6.3038,-6.1636,0;6.5194,-5.1825,0;1.736,0,0;2.3336,-3.0126,0;3.981,1.4699,0;3.9809,-2.4774,0;2.3337,2.0052,0;-.8653,-1.507,0;.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;7.636,-5.239,0;7.2346,-4.3231,0;7.8933,-4.5804,0;4.7656,2.2664,0;3.8145,2.5755,0;4.4446,2.8965,0;1.2347,-6.0652,0;1.9759,-6.7366,0;1.8445,-2.9086,0;4.3156,1.0983,0;-.8646,-2.007,0;.4452,-7.0366,0;
Duplicates	CHEMBL5193196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193196.sdf