CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189305_p7 (2531370)

Formula C₃₇H₄₉FN₃O₃

MW 602.81

InChIKey ODTHGZLNLPYSJA-NXOALGLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 8.17

logP 7.5746

PSA 68.35

MR 185.815

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.74673

PM7_Total_Energy_ev -7108.72295

PM7_Electronic_Energy_ev -83370.2149

PM7_Dipole_Debye 27.39358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -4.038

PM7_COSMO_Area_square_ang 555.22

PM7_COSMO_Volue_cubic_ang 783.73

PM7_Electron_Affinity_ev 4.038

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 5.251

PM7_Global_Hardness_ev 2.6255

PM7_Global_Softness_ev 0.38087983241287376

PM7_Chemical_Potential_ev -6.6635

PM7_Electronigativity_ev 6.6635

PM7_Back_Donation_Energy_ev -0.656375

PM7_Electrophilicity_ev 8.455957389068748

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(2~{R})-2-[(3-fluoro-2-methyl-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl]-2,6-dimethyl-pyridin-1-ium-3-yl]acetate

SMILES c1cc(c(c(c1)F)C)C[NH+]2Cc3ccc(cc3CC2)c4c(c(c([nH+]c4C)C)C(C(=O)[O-])OC(C)(C)C)N5CCC(CC5)(C)C

Canonical_SMILES Cc1[nH+]c(C)c(c(c1c1ccc2c(c1)CC[N@H+](C2)Cc1cccc(c1C)F)N1CCC(CC1)(C)C)[C@@H](C(=O)O)OC(C)(C)C

InChI 1/C37H48FN3O3/c1-23-28(10-9-11-30(23)38)21-40-17-14-26-20-27(12-13-29(26)22-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-18-15-37(7,8)16-19-41/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,42,43)/p+1/fC37H49FN3O3/h39-40H/q+1

InChI_3D 1S/C37H48FN3O3/c1-23-28(10-9-11-30(23)38)21-40-17-14-26-20-27(12-13-29(26)22-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-18-15-37(7,8)16-19-41/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,42,43)/p+2/t34-/m0/s1

AuxInfo 1/1/N:27,28,29,32,33,34,30,31,1,4,5,2,3,19,21,22,23,24,25,6,35,20,12,16,17,10,7,11,9,15,8,13,14,36,18,37,26,44,38,40,39,41,42,43/E:(4,5,6)(7,8)(15,16)(18,19)(42,43)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s7;s3;s6d9;s4;d11;;d8s13;d5s12;s8;d13;;s10;s9;;;s19;s21;s22;s21s22;s12;s16;s17;s26;s26;;;;s11;s13s18;s32s33s34;d16s17;s14s24s25;s20s23s35;d18;s18;s36s37;s15;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s38;s40;/rC:5.7771,4.6859,0;0,1.0089,0;.8707,1.5185,0;5.4256,3.7496,0;5.1364,5.4605,0;.8707,-.4993,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;4.44,3.5802,0;3.7994,4.3548,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;4.1444,5.2989,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;-.7208,-3.752,0;2.6039,-.5053,0;2.6125,1.5125,0;2.3968,-2.372,0;1.5337,-3.877,0;3.4805,-.0073,0;1.5248,-1.8719,0;.6617,-3.377,0;2.3968,-3.372,0;2.8139,4.1853,0;-1.7372,1.7488,0;-3.4635,-2.0114,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7077,-6.7563,0;-2.712,-5.7607,0;-.712,-5.7519,0;4.0927,2.6424,0;-1.7208,-3.7563,0;-1.712,-5.7563,0;-2.6093,-.5012,0;.6528,-2.3719,0;3.4848,1.0014,0;-.2246,-2.8838,0;-.217,-4.6158,0;-1.7164,-4.7563,0;3.5071,6.0695,0;6.2702,4.7685,0;-.4338,1.2576,0;.8707,2.0185,0;5.7443,3.3643,0;5.3122,5.9286,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;2.8893,-2.4583,0;2.5669,-1.9018,0;1.2138,-4.2613,0;1.8569,-4.2585,0;3.9733,.077,0;3.6487,-.4782,0;1.8458,-1.4886,0;1.2038,-1.4886,0;.1687,-3.2935,0;.493,-3.8477,0;2.7291,4.678,0;2.8987,3.6925,0;2.3211,4.1005,0;-1.2372,1.7488,0;-2.2372,1.7488,0;-1.7372,2.2488,0;-3.716,-1.5798,0;-3.2109,-2.4429,0;-3.895,-2.2639,0;2.5325,-5.1869,0;3.1746,-5.4833,0;3.4709,-4.8413,0;4.2074,-3.557,0;4.0318,-2.5725,0;4.6118,-2.977,0;-1.2077,-6.7541,0;-2.2076,-6.7585,0;-1.7055,-7.2563,0;-2.7098,-6.2607,0;-2.7142,-5.2607,0;-3.212,-5.7629,0;-.7142,-5.2519,0;-.7098,-6.2519,0;-.212,-5.7498,0;4.5615,2.4687,0;3.6238,2.8161,0;-2.2208,-3.7585,0;-3.043,-.2524,0;3.9768,.9121,0;

Duplicates CHEMBL5189305_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189305_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189305_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189305_p7.sdf

Formula	C₃₇H₄₉FN₃O₃
MW	602.81
InChIKey	ODTHGZLNLPYSJA-NXOALGLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	8.17
logP	7.5746
PSA	68.35
MR	185.815
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.74673
PM7_Total_Energy_ev	-7108.72295
PM7_Electronic_Energy_ev	-83370.2149
PM7_Dipole_Debye	27.39358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-4.038
PM7_COSMO_Area_square_ang	555.22
PM7_COSMO_Volue_cubic_ang	783.73
PM7_Electron_Affinity_ev	4.038
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	5.251
PM7_Global_Hardness_ev	2.6255
PM7_Global_Softness_ev	0.38087983241287376
PM7_Chemical_Potential_ev	-6.6635
PM7_Electronigativity_ev	6.6635
PM7_Back_Donation_Energy_ev	-0.656375
PM7_Electrophilicity_ev	8.455957389068748
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(2~{R})-2-[(3-fluoro-2-methyl-phenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl]-2,6-dimethyl-pyridin-1-ium-3-yl]acetate
SMILES	c1cc(c(c(c1)F)C)C[NH+]2Cc3ccc(cc3CC2)c4c(c(c([nH+]c4C)C)C(C(=O)[O-])OC(C)(C)C)N5CCC(CC5)(C)C
Canonical_SMILES	Cc1[nH+]c(C)c(c(c1c1ccc2c(c1)CC[N@H+](C2)Cc1cccc(c1C)F)N1CCC(CC1)(C)C)[C@@H](C(=O)O)OC(C)(C)C
InChI	1/C37H48FN3O3/c1-23-28(10-9-11-30(23)38)21-40-17-14-26-20-27(12-13-29(26)22-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-18-15-37(7,8)16-19-41/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,42,43)/p+1/fC37H49FN3O3/h39-40H/q+1
InChI_3D	1S/C37H48FN3O3/c1-23-28(10-9-11-30(23)38)21-40-17-14-26-20-27(12-13-29(26)22-40)31-24(2)39-25(3)32(34(35(42)43)44-36(4,5)6)33(31)41-18-15-37(7,8)16-19-41/h9-13,20,34H,14-19,21-22H2,1-8H3,(H,42,43)/p+2/t34-/m0/s1
AuxInfo	1/1/N:27,28,29,32,33,34,30,31,1,4,5,2,3,19,21,22,23,24,25,6,35,20,12,16,17,10,7,11,9,15,8,13,14,36,18,37,26,44,38,40,39,41,42,43/E:(4,5,6)(7,8)(15,16)(18,19)(42,43)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s7;s3;s6d9;s4;d11;;d8s13;d5s12;s8;d13;;s10;s9;;;s19;s21;s22;s21s22;s12;s16;s17;s26;s26;;;;s11;s13s18;s32s33s34;d16s17;s14s24s25;s20s23s35;d18;s18;s36s37;s15;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s38;s40;/rC:5.7771,4.6859,0;0,1.0089,0;.8707,1.5185,0;5.4256,3.7496,0;5.1364,5.4605,0;.8707,-.4993,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;4.44,3.5802,0;3.7994,4.3548,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;4.1444,5.2989,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;-.7208,-3.752,0;2.6039,-.5053,0;2.6125,1.5125,0;2.3968,-2.372,0;1.5337,-3.877,0;3.4805,-.0073,0;1.5248,-1.8719,0;.6617,-3.377,0;2.3968,-3.372,0;2.8139,4.1853,0;-1.7372,1.7488,0;-3.4635,-2.0114,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7077,-6.7563,0;-2.712,-5.7607,0;-.712,-5.7519,0;4.0927,2.6424,0;-1.7208,-3.7563,0;-1.712,-5.7563,0;-2.6093,-.5012,0;.6528,-2.3719,0;3.4848,1.0014,0;-.2246,-2.8838,0;-.217,-4.6158,0;-1.7164,-4.7563,0;3.5071,6.0695,0;6.2702,4.7685,0;-.4338,1.2576,0;.8707,2.0185,0;5.7443,3.3643,0;5.3122,5.9286,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;2.8893,-2.4583,0;2.5669,-1.9018,0;1.2138,-4.2613,0;1.8569,-4.2585,0;3.9733,.077,0;3.6487,-.4782,0;1.8458,-1.4886,0;1.2038,-1.4886,0;.1687,-3.2935,0;.493,-3.8477,0;2.7291,4.678,0;2.8987,3.6925,0;2.3211,4.1005,0;-1.2372,1.7488,0;-2.2372,1.7488,0;-1.7372,2.2488,0;-3.716,-1.5798,0;-3.2109,-2.4429,0;-3.895,-2.2639,0;2.5325,-5.1869,0;3.1746,-5.4833,0;3.4709,-4.8413,0;4.2074,-3.557,0;4.0318,-2.5725,0;4.6118,-2.977,0;-1.2077,-6.7541,0;-2.2076,-6.7585,0;-1.7055,-7.2563,0;-2.7098,-6.2607,0;-2.7142,-5.2607,0;-3.212,-5.7629,0;-.7142,-5.2519,0;-.7098,-6.2519,0;-.212,-5.7498,0;4.5615,2.4687,0;3.6238,2.8161,0;-2.2208,-3.7585,0;-3.043,-.2524,0;3.9768,.9121,0;
Duplicates	CHEMBL5189305_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189305_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189305_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189305_p7.sdf