CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192071_p7 (2534437)

Formula C₃₃H₃₅FN₃O₅

MW 572.66

InChIKey XZJPGYKBKGXNIF-VUBIFNTENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.8

logP 7.0724

PSA 105.41

MR 160.912

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.59164

PM7_Total_Energy_ev -7019.35795

PM7_Electronic_Energy_ev -71360.4518

PM7_Dipole_Debye 12.86387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.974

PM7_LUMO_Energy_ev -4.227

PM7_COSMO_Area_square_ang 556.91

PM7_COSMO_Volue_cubic_ang 687.7

PM7_Electron_Affinity_ev 4.227

PM7_Ionization_Energy_ev 10.974

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -7.6005

PM7_Electronigativity_ev 7.6005

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 8.561968319253001

OPENEYE_Name 7-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-5-methyl-2-(2-tetrahydropyran-4-yl-1~{H}-imidazol-3-ium-5-yl)furo[3,2-c]pyridin-4-one

SMILES c1cc(c(cc1C(C)(C)O)c2c3c(cc(o3)c4c[nH+]c([nH]4)C5CCOCC5)c(=O)n(c2)C)Oc6c(cc(cc6C)F)C

Canonical_SMILES Fc1cc(C)c(c(c1)C)Oc1ccc(cc1c1cn(C)c(=O)c2c1oc(c2)c1c[nH]c([nH]1)C1CCOCC1)C(O)(C)C

InChI 1/C33H34FN3O5/c1-18-12-22(34)13-19(2)29(18)41-27-7-6-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(42-30(24)25)26-16-35-31(36-26)20-8-10-40-11-9-20/h6-7,12-17,20,39H,8-11H2,1-5H3,(H,35,36)/p+1/fC33H35FN3O5/h35-36H/q+1

InChI_3D 1S/C33H35FN3O5/c1-18-12-22(34)13-19(2)29(18)41-27-7-6-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(42-30(24)25)26-16-35-31(36-26)20-8-10-40-11-9-20/h6-7,12-17,20,35-36,39H,8-11H2,1-5H3

AuxInfo 1/1/N:28,29,30,31,32,1,2,23,24,25,26,5,6,3,4,7,20,11,12,27,10,15,8,9,21,16,13,17,14,18,19,22,33,42,34,35,36,37,40,39,41,38/E:(1,2)(3,4)(8,9)(10,11)(12,13)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s4;s1d3;d5;s6;s2d8;s11d12;s5d6;d7;d4s16;d9;;;s8s18d20;s9;;;s23;s24;s19s23s24;s11;s12;;;;s10s30s31;s7d19;s16s19;s20s22s32;d22;s17s18;s25s26;s33;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;s40;s34;/rC:.8769,4.5189,0;.0049,4.0189,0;1.74,3.0138,0;2.6938,-.3125,0;-3.2476,4.901,0;-4.1195,3.401,0;4.8712,-.3084,0;.868,2.5138,0;1.736,-.0012,0;1.7401,4.0139,0;-2.3786,4.3958,0;-3.2505,2.8959,0;-.004,3.0138,0;-2.3844,3.3958,0;-4.1225,4.4062,0;4.2858,.5024,0;3.2858,.5023,0;1.736,1.0058,0;5.8263,1.0023,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;7.8011,2.8589,0;7.6789,1.1282,0;8.8039,2.7881,0;8.6816,1.0574,0;7.2438,2.0286,0;-1.5103,4.892,0;-3.252,1.8959,0;3.105,3.6438,0;2.1101,5.3788,0;-.8653,-.5013,0;2.6076,4.5113,0;5.8237,.0007,0;4.8712,1.3134,0;;.8675,-1.4978,0;2.6938,1.3169,0;9.2492,1.887,0;3.4751,5.0087,0;-.8715,2.5164,0;-4.987,4.9087,0;.8791,5.0189,0;-.4266,4.2715,0;2.1726,2.7632,0;2.8483,-.788,0;-3.2446,5.401,0;-4.5525,3.151,0;4.7159,-.7837,0;-.4337,1.2545,0;7.3441,3.0617,0;7.922,3.3441,0;7.7304,.6309,0;7.1979,.9917,0;8.751,3.2853,0;9.284,2.9275,0;9.1375,.8519,0;8.5594,.5726,0;6.884,2.3758,0;-1.2622,4.4579,0;-1.7584,5.3261,0;-1.0762,5.1401,0;-3.752,1.8966,0;-2.752,1.8951,0;-3.2527,1.3959,0;2.6712,3.3951,0;3.5387,3.8925,0;3.3537,3.2101,0;2.5439,5.6275,0;1.6764,5.1301,0;1.8614,5.8125,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.7161,1.7887,0;3.9073,4.7575,0;6.2278,-.2938,0;

Duplicates CHEMBL5192071_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192071_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192071_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192071_p7.sdf

Formula	C₃₃H₃₅FN₃O₅
MW	572.66
InChIKey	XZJPGYKBKGXNIF-VUBIFNTENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.8
logP	7.0724
PSA	105.41
MR	160.912
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.59164
PM7_Total_Energy_ev	-7019.35795
PM7_Electronic_Energy_ev	-71360.4518
PM7_Dipole_Debye	12.86387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.974
PM7_LUMO_Energy_ev	-4.227
PM7_COSMO_Area_square_ang	556.91
PM7_COSMO_Volue_cubic_ang	687.7
PM7_Electron_Affinity_ev	4.227
PM7_Ionization_Energy_ev	10.974
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-7.6005
PM7_Electronigativity_ev	7.6005
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	8.561968319253001
OPENEYE_Name	7-[2-(4-fluoro-2,6-dimethyl-phenoxy)-5-(1-hydroxy-1-methyl-ethyl)phenyl]-5-methyl-2-(2-tetrahydropyran-4-yl-1~{H}-imidazol-3-ium-5-yl)furo[3,2-c]pyridin-4-one
SMILES	c1cc(c(cc1C(C)(C)O)c2c3c(cc(o3)c4c[nH+]c([nH]4)C5CCOCC5)c(=O)n(c2)C)Oc6c(cc(cc6C)F)C
Canonical_SMILES	Fc1cc(C)c(c(c1)C)Oc1ccc(cc1c1cn(C)c(=O)c2c1oc(c2)c1c[nH]c([nH]1)C1CCOCC1)C(O)(C)C
InChI	1/C33H34FN3O5/c1-18-12-22(34)13-19(2)29(18)41-27-7-6-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(42-30(24)25)26-16-35-31(36-26)20-8-10-40-11-9-20/h6-7,12-17,20,39H,8-11H2,1-5H3,(H,35,36)/p+1/fC33H35FN3O5/h35-36H/q+1
InChI_3D	1S/C33H35FN3O5/c1-18-12-22(34)13-19(2)29(18)41-27-7-6-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(42-30(24)25)26-16-35-31(36-26)20-8-10-40-11-9-20/h6-7,12-17,20,35-36,39H,8-11H2,1-5H3
AuxInfo	1/1/N:28,29,30,31,32,1,2,23,24,25,26,5,6,3,4,7,20,11,12,27,10,15,8,9,21,16,13,17,14,18,19,22,33,42,34,35,36,37,40,39,41,38/E:(1,2)(3,4)(8,9)(10,11)(12,13)(18,19)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s3;s4;s1d3;d5;s6;s2d8;s11d12;s5d6;d7;d4s16;d9;;;s8s18d20;s9;;;s23;s24;s19s23s24;s11;s12;;;;s10s30s31;s7d19;s16s19;s20s22s32;d22;s17s18;s25s26;s33;s13s14;s15;s1;s2;s3;s4;s5;s6;s7;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s35;s40;s34;/rC:.8769,4.5189,0;.0049,4.0189,0;1.74,3.0138,0;2.6938,-.3125,0;-3.2476,4.901,0;-4.1195,3.401,0;4.8712,-.3084,0;.868,2.5138,0;1.736,-.0012,0;1.7401,4.0139,0;-2.3786,4.3958,0;-3.2505,2.8959,0;-.004,3.0138,0;-2.3844,3.3958,0;-4.1225,4.4062,0;4.2858,.5024,0;3.2858,.5023,0;1.736,1.0058,0;5.8263,1.0023,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;7.8011,2.8589,0;7.6789,1.1282,0;8.8039,2.7881,0;8.6816,1.0574,0;7.2438,2.0286,0;-1.5103,4.892,0;-3.252,1.8959,0;3.105,3.6438,0;2.1101,5.3788,0;-.8653,-.5013,0;2.6076,4.5113,0;5.8237,.0007,0;4.8712,1.3134,0;;.8675,-1.4978,0;2.6938,1.3169,0;9.2492,1.887,0;3.4751,5.0087,0;-.8715,2.5164,0;-4.987,4.9087,0;.8791,5.0189,0;-.4266,4.2715,0;2.1726,2.7632,0;2.8483,-.788,0;-3.2446,5.401,0;-4.5525,3.151,0;4.7159,-.7837,0;-.4337,1.2545,0;7.3441,3.0617,0;7.922,3.3441,0;7.7304,.6309,0;7.1979,.9917,0;8.751,3.2853,0;9.284,2.9275,0;9.1375,.8519,0;8.5594,.5726,0;6.884,2.3758,0;-1.2622,4.4579,0;-1.7584,5.3261,0;-1.0762,5.1401,0;-3.752,1.8966,0;-2.752,1.8951,0;-3.2527,1.3959,0;2.6712,3.3951,0;3.5387,3.8925,0;3.3537,3.2101,0;2.5439,5.6275,0;1.6764,5.1301,0;1.8614,5.8125,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;4.7161,1.7887,0;3.9073,4.7575,0;6.2278,-.2938,0;
Duplicates	CHEMBL5192071_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192071_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192071_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192071_p7.sdf