CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192405_t0 (2534780)

Formula C₂₂H₁₉FN₄O₄

MW 422.42

InChIKey VLSSRXAUNKQKKE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.2047

PSA 108.86

MR 112.398

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.978

PM7_Total_Energy_ev -5348.70262

PM7_Electronic_Energy_ev -41695.51842

PM7_Dipole_Debye 3.32249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 424.25

PM7_COSMO_Volue_cubic_ang 467.67

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.87

PM7_Electronigativity_ev 4.87

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 3.02743170793975

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

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

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

InChI 1/C22H19FN4O4/c1-12(29)19-8-17(20-7-15(30)3-4-27(19)20)22(31)25-18-6-13(11-28)5-16(21(18)23)14-9-24-26(2)10-14/h3-10,28,30H,11H2,1-2H3,(H,25,31)/f/h25H

InChI_3D 1S/C22H19FN4O4/c1-12(29)19-8-17(20-7-15(30)3-4-27(19)20)22(31)25-18-6-13(11-28)5-16(21(18)23)14-9-24-26(2)10-14/h3-10,28,30H,11H2,1-2H3,(H,25,31)

AuxInfo 1/1/N:20,21,15,16,1,3,14,2,4,5,22,19,9,7,17,6,8,10,13,12,11,18,31,23,26,24,25,30,28,29,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;s19;;s9;d4;s5s21s23;s12s13s16;s10s18;d18;d19;s17;s22;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s29;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;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;-.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;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;-.8646,-2.007,0;.4452,-7.0366,0;

Duplicates CHEMBL5192405_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192405_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192405_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192405_t0.sdf

Formula	C₂₂H₁₉FN₄O₄
MW	422.42
InChIKey	VLSSRXAUNKQKKE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.2047
PSA	108.86
MR	112.398
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.978
PM7_Total_Energy_ev	-5348.70262
PM7_Electronic_Energy_ev	-41695.51842
PM7_Dipole_Debye	3.32249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	424.25
PM7_COSMO_Volue_cubic_ang	467.67
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.87
PM7_Electronigativity_ev	4.87
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	3.02743170793975
OPENEYE_Name	3-acetyl-~{N}-[2-fluoro-5-(hydroxymethyl)-3-(1-methylpyrazol-4-yl)phenyl]-7-hydroxy-indolizine-1-carboxamide
SMILES	c1c(c(c(cc1CO)NC(=O)c2cc(n3c2cc(cc3)O)C(=O)C)F)c4cnn(c4)C
Canonical_SMILES	OCc1cc(NC(=O)c2cc(n3c2cc(O)cc3)C(=O)C)c(c(c1)c1cnn(c1)C)F
InChI	1/C22H19FN4O4/c1-12(29)19-8-17(20-7-15(30)3-4-27(19)20)22(31)25-18-6-13(11-28)5-16(21(18)23)14-9-24-26(2)10-14/h3-10,28,30H,11H2,1-2H3,(H,25,31)/f/h25H
InChI_3D	1S/C22H19FN4O4/c1-12(29)19-8-17(20-7-15(30)3-4-27(19)20)22(31)25-18-6-13(11-28)5-16(21(18)23)14-9-24-26(2)10-14/h3-10,28,30H,11H2,1-2H3,(H,25,31)
AuxInfo	1/1/N:20,21,15,16,1,3,14,2,4,5,22,19,9,7,17,6,8,10,13,12,11,18,31,23,26,24,25,30,28,29,27/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s4d5s6;s2;s1d3;s3;s6d10;d8;d2;s12;;d15;d14s15;s8;s13;s19;;s9;d4;s5s21s23;s12s13s16;s10s18;d18;d19;s17;s22;s11;s1;s2;s3;s4;s5;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s26;s29;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;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;-.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;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;-.8646,-2.007,0;.4452,-7.0366,0;
Duplicates	CHEMBL5192405_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192405_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192405_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192405_t0.sdf