CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189061_p7 (2531095)

Formula C₃₈H₄₈FN₃O₄

MW 629.81

InChIKey PIANPGBYBWEGGS-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 99

Rotat_Bonds 12

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 8.92

logP 9.0401

PSA 79.2

MR 187.58

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.42878

PM7_Total_Energy_ev -7519.17656

PM7_Electronic_Energy_ev -88360.86636

PM7_Dipole_Debye 20.92631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.373

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 587.33

PM7_COSMO_Volue_cubic_ang 815.31

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 7.373

PM7_Energy_Gap_ev 6.277

PM7_Global_Hardness_ev 3.1385

PM7_Global_Softness_ev 0.3186235462800701

PM7_Chemical_Potential_ev -4.2345

PM7_Electronigativity_ev 4.2345

PM7_Back_Donation_Energy_ev -0.784625

PM7_Electrophilicity_ev 2.8566178508841804

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isopropyl-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)C(C)C)OCCc5ccc(cc5)F

Canonical_SMILES OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)cc([nH]2)C(C)C)OC(C)(C)C

InChI 1/C38H48FN3O4/c1-24(2)30-23-42-25(3)31(34(36(43)44)46-37(4,5)6)33(41-20-18-38(7,8)19-21-41)32(35(42)40-30)27-11-15-29(16-12-27)45-22-17-26-9-13-28(39)14-10-26/h9-16,23-24,34H,17-22H2,1-8H3,(H,43,44)/f/h40H

InChI_3D 1S/C38H49FN3O4/c1-24(2)30-23-42-25(3)31(34(36(43)44)46-37(4,5)6)33(41-20-18-38(7,8)19-21-41)32(35(42)40-30)27-11-15-29(16-12-27)45-22-17-26-9-13-28(39)14-10-26/h9-16,23-24,34,40H,17-22H2,1-8H3,(H,43,44)/t34-/m0/s1

AuxInfo 1/1/N:29,30,26,31,32,33,27,28,3,4,1,2,7,8,5,6,34,21,22,23,24,35,9,36,19,11,10,13,12,14,17,16,18,37,15,20,38,25,46,39,41,40,42,43,44,45/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(43,44)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10s15;;d16s17;d17;;;;s21;s22;s21s22;s19;s25;s25;;;;;;s11;s34;s14s29s30;s17s20;s31s32s33;s14d15;s9s15s19;s18s23s24;d20;s20;s12s35;s37s38;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;s37;s39;/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;5.0359,-1.5035,0;5.0357,.4965,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;1.7311,-6.7646,0;5.0358,-.5035,0;-.8675,.4975,0;-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;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0359,-2.0035,0;5.5357,.4965,0;5.0357,.9965,0;4.5357,.4965,0;-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;1.4808,-7.1975,0;1.9813,-6.3317,0;5.5358,-.5035,0;-.6187,.9312,0;2.8483,-1.7939,0;

Duplicates CHEMBL5189061_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189061_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189061_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189061_p7.sdf

Formula	C₃₈H₄₈FN₃O₄
MW	629.81
InChIKey	PIANPGBYBWEGGS-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	99
Rotat_Bonds	12
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	8.92
logP	9.0401
PSA	79.2
MR	187.58
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.42878
PM7_Total_Energy_ev	-7519.17656
PM7_Electronic_Energy_ev	-88360.86636
PM7_Dipole_Debye	20.92631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.373
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	587.33
PM7_COSMO_Volue_cubic_ang	815.31
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	7.373
PM7_Energy_Gap_ev	6.277
PM7_Global_Hardness_ev	3.1385
PM7_Global_Softness_ev	0.3186235462800701
PM7_Chemical_Potential_ev	-4.2345
PM7_Electronigativity_ev	4.2345
PM7_Back_Donation_Energy_ev	-0.784625
PM7_Electrophilicity_ev	2.8566178508841804
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[7-(4,4-dimethyl-1-piperidyl)-8-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-isopropyl-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)C(C)C)OCCc5ccc(cc5)F
Canonical_SMILES	OC(=O)[C@H](c1c(N2CCC(CC2)(C)C)c(c2ccc(cc2)OCCc2ccc(cc2)F)c2n(c1C)cc([nH]2)C(C)C)OC(C)(C)C
InChI	1/C38H48FN3O4/c1-24(2)30-23-42-25(3)31(34(36(43)44)46-37(4,5)6)33(41-20-18-38(7,8)19-21-41)32(35(42)40-30)27-11-15-29(16-12-27)45-22-17-26-9-13-28(39)14-10-26/h9-16,23-24,34H,17-22H2,1-8H3,(H,43,44)/f/h40H
InChI_3D	1S/C38H49FN3O4/c1-24(2)30-23-42-25(3)31(34(36(43)44)46-37(4,5)6)33(41-20-18-38(7,8)19-21-41)32(35(42)40-30)27-11-15-29(16-12-27)45-22-17-26-9-13-28(39)14-10-26/h9-16,23-24,34,40H,17-22H2,1-8H3,(H,43,44)/t34-/m0/s1
AuxInfo	1/1/N:29,30,26,31,32,33,27,28,3,4,1,2,7,8,5,6,34,21,22,23,24,35,9,36,19,11,10,13,12,14,17,16,18,37,15,20,38,25,46,39,41,40,42,43,44,45/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(43,44)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOO-OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9;;s10s15;;d16s17;d17;;;;s21;s22;s21s22;s19;s25;s25;;;;;;s11;s34;s14s29s30;s17s20;s31s32s33;s14d15;s9s15s19;s18s23s24;d20;s20;s12s35;s37s38;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;s37;s39;/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;5.0359,-1.5035,0;5.0357,.4965,0;-3.4699,1.9899,0;-3.0999,.625,0;-2.105,2.3599,0;2.5968,-7.2651,0;1.7311,-6.7646,0;5.0358,-.5035,0;-.8675,.4975,0;-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;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0359,-2.0035,0;5.5357,.4965,0;5.0357,.9965,0;4.5357,.4965,0;-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;1.4808,-7.1975,0;1.9813,-6.3317,0;5.5358,-.5035,0;-.6187,.9312,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5189061_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189061_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189061_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189061_p7.sdf