CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191862_p7 (2534203)

Formula C₃₉H₅₀FN₃O₄

MW 643.84

InChIKey VDJWHONWHLCJEO-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.25

logP 9.1152

PSA 79.2

MR 192.387

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.68556

PM7_Total_Energy_ev -7669.06736

PM7_Electronic_Energy_ev -91166.05662

PM7_Dipole_Debye 20.9232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.336

PM7_LUMO_Energy_ev -1.07

PM7_COSMO_Area_square_ang 604.93

PM7_COSMO_Volue_cubic_ang 844

PM7_Electron_Affinity_ev 1.07

PM7_Ionization_Energy_ev 7.336

PM7_Energy_Gap_ev 6.266

PM7_Global_Hardness_ev 3.133

PM7_Global_Softness_ev 0.31918289179699966

PM7_Chemical_Potential_ev -4.203

PM7_Electronigativity_ev 4.203

PM7_Back_Donation_Energy_ev -0.78325

PM7_Electrophilicity_ev 2.8192162464091926

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isobutyl-5-methyl-imidazo[1,2-a]pyridin-1-ium-6-yl]acetate

SMILES c1cc(ccc1c2c3[nH+]c(cn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)[O-])OC(C)(C)C)C)CC(C)C)OCCc5ccc(cc5)F

Canonical_SMILES CC(Cc1cn2c([nH]1)c(c1ccc(cc1)OCCc1ccc(cc1)F)c(c(c2C)[C@@H](C(=O)O)OC(C)(C)C)N1CCC(CC1)(C)C)C

InChI 1/C39H50FN3O4/c1-25(2)23-30-24-43-26(3)32(35(37(44)45)47-38(4,5)6)34(42-20-18-39(7,8)19-21-42)33(36(43)41-30)28-11-15-31(16-12-28)46-22-17-27-9-13-29(40)14-10-27/h9-16,24-25,35H,17-23H2,1-8H3,(H,44,45)/f/h41H

InChI_3D 1S/C39H51FN3O4/c1-25(2)23-30-24-43-26(3)32(35(37(44)45)47-38(4,5)6)34(42-20-18-39(7,8)19-21-42)33(36(43)41-30)28-11-15-31(16-12-28)46-22-17-27-9-13-29(40)14-10-27/h9-16,24-25,35,41H,17-23H2,1-8H3,(H,44,45)/t35-/m0/s1

AuxInfo 1/1/N:29,30,26,31,32,33,27,28,3,4,1,2,7,8,5,6,34,21,22,23,24,36,35,9,38,19,11,10,13,14,12,17,16,18,37,15,20,39,25,47,40,42,41,43,44,45,46/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(44,45)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10s15;;d16s17;d17;;;;s21;s22;s21s22;s19;s25;s25;;;;;;s11;s14;s34;s17s20;s29s30s35;s31s32s33;s14d15;s9s15s19;s18s23s24;d20;s20;s12s36;s37s39;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s40;/rC:1.7342,-3.7517,0;-.0008,-3.7507,0;4.3274,-7.2635,0;3.4591,-8.7656,0;1.7337,-4.7569,0;-.0013,-4.7559,0;5.1977,-7.7666,0;4.3293,-9.2687,0;2.6938,.311,0;.867,-3.2537,0;3.4625,-7.7656,0;.8659,-5.2641,0;5.203,-8.7717,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-1.365,-.37,0;-2.3887,-3.3919,0;-3.2583,-1.8905,0;-1.5188,-2.8881,0;-2.3884,-1.3867,0;-3.254,-2.8906,0;.868,1.5079,0;-4.9781,-2.5908,0;-3.8518,-4.5353,0;5.2859,-1.5035,0;6.2858,-.5034,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;4.2858,-.5035,0;1.7311,-6.7646,0;-.8675,.4975,0;5.2858,-.5035,0;-2.6024,1.4924,0;2.6938,-1.3184,0;1.736,0,0;-1.5143,-1.8829,0;-.8624,-1.2346,0;-2.365,-.3729,0;.8653,-6.2641,0;-1.735,.995,0;6.0688,-9.2722,0;2.167,-3.5013,0;-.4333,-3.4998,0;4.327,-6.7635,0;3.0256,-9.0147,0;2.1673,-5.0059,0;-.4352,-5.0044,0;5.6301,-7.5156,0;4.3276,-9.7687,0;2.8483,.7865,0;-2.7103,-3.7747,0;-2.0671,-3.7748,0;-3.4304,-1.4211,0;-3.7504,-1.979,0;-1.3481,-3.358,0;-1.0262,-2.8025,0;-2.0691,-1.002,0;-2.7111,-1.0048,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-4.8924,-2.0982,0;-5.0637,-3.0834,0;-5.4707,-2.5051,0;-3.3819,-4.7061,0;-4.3217,-4.3645,0;-4.0226,-5.0052,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2859,-2.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;6.7858,-.5034,0;-3.7186,1.5562,0;-3.2212,2.4236,0;-3.9036,2.2386,0;-3.5336,.8737,0;-2.6662,.3762,0;-3.3486,.1912,0;-2.5387,2.6086,0;-1.6712,2.1112,0;-1.8562,2.7936,0;2.3466,-7.6979,0;2.847,-6.8322,0;4.2858,-1.0035,0;4.2858,-.0035,0;1.4808,-7.1975,0;1.9813,-6.3317,0;-.6187,.9312,0;5.2858,-.0035,0;2.8483,-1.7939,0;

Duplicates CHEMBL5191862_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191862_p7.sdf

Formula	C₃₉H₅₀FN₃O₄
MW	643.84
InChIKey	VDJWHONWHLCJEO-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.25
logP	9.1152
PSA	79.2
MR	192.387
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.68556
PM7_Total_Energy_ev	-7669.06736
PM7_Electronic_Energy_ev	-91166.05662
PM7_Dipole_Debye	20.9232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.336
PM7_LUMO_Energy_ev	-1.07
PM7_COSMO_Area_square_ang	604.93
PM7_COSMO_Volue_cubic_ang	844
PM7_Electron_Affinity_ev	1.07
PM7_Ionization_Energy_ev	7.336
PM7_Energy_Gap_ev	6.266
PM7_Global_Hardness_ev	3.133
PM7_Global_Softness_ev	0.31918289179699966
PM7_Chemical_Potential_ev	-4.203
PM7_Electronigativity_ev	4.203
PM7_Back_Donation_Energy_ev	-0.78325
PM7_Electrophilicity_ev	2.8192162464091926
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isobutyl-5-methyl-imidazo[1,2-a]pyridin-1-ium-6-yl]acetate
SMILES	c1cc(ccc1c2c3[nH+]c(cn3c(c(c2N4CCC(CC4)(C)C)C(C(=O)[O-])OC(C)(C)C)C)CC(C)C)OCCc5ccc(cc5)F
Canonical_SMILES	CC(Cc1cn2c([nH]1)c(c1ccc(cc1)OCCc1ccc(cc1)F)c(c(c2C)[C@@H](C(=O)O)OC(C)(C)C)N1CCC(CC1)(C)C)C
InChI	1/C39H50FN3O4/c1-25(2)23-30-24-43-26(3)32(35(37(44)45)47-38(4,5)6)34(42-20-18-39(7,8)19-21-42)33(36(43)41-30)28-11-15-31(16-12-28)46-22-17-27-9-13-29(40)14-10-27/h9-16,24-25,35H,17-23H2,1-8H3,(H,44,45)/f/h41H
InChI_3D	1S/C39H51FN3O4/c1-25(2)23-30-24-43-26(3)32(35(37(44)45)47-38(4,5)6)34(42-20-18-39(7,8)19-21-42)33(36(43)41-30)28-11-15-31(16-12-28)46-22-17-27-9-13-29(40)14-10-27/h9-16,24-25,35,41H,17-23H2,1-8H3,(H,44,45)/t35-/m0/s1
AuxInfo	1/1/N:29,30,26,31,32,33,27,28,3,4,1,2,7,8,5,6,34,21,22,23,24,36,35,9,38,19,11,10,13,14,12,17,16,18,37,15,20,39,25,47,40,42,41,43,44,45,46/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(44,45)/F:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10s15;;d16s17;d17;;;;s21;s22;s21s22;s19;s25;s25;;;;;;s11;s14;s34;s17s20;s29s30s35;s31s32s33;s14d15;s9s15s19;s18s23s24;d20;s20;s12s36;s37s39;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s40;/rC:1.7342,-3.7517,0;-.0008,-3.7507,0;4.3274,-7.2635,0;3.4591,-8.7656,0;1.7337,-4.7569,0;-.0013,-4.7559,0;5.1977,-7.7666,0;4.3293,-9.2687,0;2.6938,.311,0;.867,-3.2537,0;3.4625,-7.7656,0;.8659,-5.2641,0;5.203,-8.7717,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;0,-1.0058,0;.868,.5079,0;-1.365,-.37,0;-2.3887,-3.3919,0;-3.2583,-1.8905,0;-1.5188,-2.8881,0;-2.3884,-1.3867,0;-3.254,-2.8906,0;.868,1.5079,0;-4.9781,-2.5908,0;-3.8518,-4.5353,0;5.2859,-1.5035,0;6.2858,-.5034,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;4.2858,-.5035,0;1.7311,-6.7646,0;-.8675,.4975,0;5.2858,-.5035,0;-2.6024,1.4924,0;2.6938,-1.3184,0;1.736,0,0;-1.5143,-1.8829,0;-.8624,-1.2346,0;-2.365,-.3729,0;.8653,-6.2641,0;-1.735,.995,0;6.0688,-9.2722,0;2.167,-3.5013,0;-.4333,-3.4998,0;4.327,-6.7635,0;3.0256,-9.0147,0;2.1673,-5.0059,0;-.4352,-5.0044,0;5.6301,-7.5156,0;4.3276,-9.7687,0;2.8483,.7865,0;-2.7103,-3.7747,0;-2.0671,-3.7748,0;-3.4304,-1.4211,0;-3.7504,-1.979,0;-1.3481,-3.358,0;-1.0262,-2.8025,0;-2.0691,-1.002,0;-2.7111,-1.0048,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;-4.8924,-2.0982,0;-5.0637,-3.0834,0;-5.4707,-2.5051,0;-3.3819,-4.7061,0;-4.3217,-4.3645,0;-4.0226,-5.0052,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2859,-2.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;6.7858,-.5034,0;-3.7186,1.5562,0;-3.2212,2.4236,0;-3.9036,2.2386,0;-3.5336,.8737,0;-2.6662,.3762,0;-3.3486,.1912,0;-2.5387,2.6086,0;-1.6712,2.1112,0;-1.8562,2.7936,0;2.3466,-7.6979,0;2.847,-6.8322,0;4.2858,-1.0035,0;4.2858,-.0035,0;1.4808,-7.1975,0;1.9813,-6.3317,0;-.6187,.9312,0;5.2858,-.0035,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5191862_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191862_p7.sdf