CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188127_p7 (2530075)

Formula C₃₆H₄₇FN₃O₃

MW 588.79

InChIKey HJFIGYBNRYDIBF-PHENIFCLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 95

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 7.87

logP 7.2662

PSA 68.35

MR 180.849

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.09329

PM7_Total_Energy_ev -6958.6214

PM7_Electronic_Energy_ev -79950.75044

PM7_Dipole_Debye 26.52481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.304

PM7_LUMO_Energy_ev -4.071

PM7_COSMO_Area_square_ang 545.93

PM7_COSMO_Volue_cubic_ang 756.67

PM7_Electron_Affinity_ev 4.071

PM7_Ionization_Energy_ev 9.304

PM7_Energy_Gap_ev 5.233

PM7_Global_Hardness_ev 2.6165

PM7_Global_Softness_ev 0.38218994840435694

PM7_Chemical_Potential_ev -6.6875

PM7_Electronigativity_ev 6.6875

PM7_Back_Donation_Energy_ev -0.654125

PM7_Electrophilicity_ev 8.546274842346646

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

SMILES c1cc2c(cc1c3c(c(c([nH+]c3C)C)C(C(=O)[O-])OC(C)(C)C)N4CCC(CC4)(C)C)CC[NH+](C2)Cc5ccc(cc5)F

Canonical_SMILES OC(=O)[C@H](c1c(C)[nH+]c(c(c1N1CCC(CC1)(C)C)c1ccc2c(c1)CC[N@H+](C2)Cc1ccc(cc1)F)C)OC(C)(C)C

InChI 1/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/p+1/fC36H47FN3O3/h38-39H/q+1

InChI_3D 1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/p+2/t33-/m0/s1

AuxInfo 1/1/N:27,28,31,32,33,29,30,3,4,1,2,5,6,19,21,22,23,24,25,7,34,20,16,17,12,11,8,10,15,9,13,14,35,18,36,26,43,37,39,38,40,41,42/E:(3,4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(41,42)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s8;s2;s7d10;s3d4;;d9s13;s5d6;s9;d13;;s11;s10;;;s19;s21;s22;s21s22;s16;s17;s26;s26;;;;s12;s13s18;s31s32s33;d16s17;s14s24s25;s20s23s34;d18;s18;s35s36;s15;s1;s2;s3;s4;s5;s6;s7;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;s35;s37;s39;/rC:0,1.0089,0;.8707,1.5185,0;3.7994,4.348,0;5.4263,3.7453,0;4.1485,5.2906,0;5.7755,4.688,0;.8707,-.4993,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;4.44,3.5802,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;5.1384,5.4654,0;-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;-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;5.4857,6.4031,0;-.4338,1.2576,0;.8707,2.0185,0;3.3066,4.2633,0;5.745,3.36,0;3.8282,5.6745,0;6.2686,4.7705,0;.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;-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 CHEMBL5188127_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p7.sdf

Formula	C₃₆H₄₇FN₃O₃
MW	588.79
InChIKey	HJFIGYBNRYDIBF-PHENIFCLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	95
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	7.87
logP	7.2662
PSA	68.35
MR	180.849
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.09329
PM7_Total_Energy_ev	-6958.6214
PM7_Electronic_Energy_ev	-79950.75044
PM7_Dipole_Debye	26.52481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.304
PM7_LUMO_Energy_ev	-4.071
PM7_COSMO_Area_square_ang	545.93
PM7_COSMO_Volue_cubic_ang	756.67
PM7_Electron_Affinity_ev	4.071
PM7_Ionization_Energy_ev	9.304
PM7_Energy_Gap_ev	5.233
PM7_Global_Hardness_ev	2.6165
PM7_Global_Softness_ev	0.38218994840435694
PM7_Chemical_Potential_ev	-6.6875
PM7_Electronigativity_ev	6.6875
PM7_Back_Donation_Energy_ev	-0.654125
PM7_Electrophilicity_ev	8.546274842346646
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(2~{S})-2-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl]-2,6-dimethyl-pyridin-1-ium-3-yl]acetate
SMILES	c1cc2c(cc1c3c(c(c([nH+]c3C)C)C(C(=O)[O-])OC(C)(C)C)N4CCC(CC4)(C)C)CC[NH+](C2)Cc5ccc(cc5)F
Canonical_SMILES	OC(=O)[C@H](c1c(C)[nH+]c(c(c1N1CCC(CC1)(C)C)c1ccc2c(c1)CC[N@H+](C2)Cc1ccc(cc1)F)C)OC(C)(C)C
InChI	1/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/p+1/fC36H47FN3O3/h38-39H/q+1
InChI_3D	1S/C36H46FN3O3/c1-23-30(27-10-11-28-22-39(17-14-26(28)20-27)21-25-8-12-29(37)13-9-25)32(40-18-15-36(6,7)16-19-40)31(24(2)38-23)33(34(41)42)43-35(3,4)5/h8-13,20,33H,14-19,21-22H2,1-7H3,(H,41,42)/p+2/t33-/m0/s1
AuxInfo	1/1/N:27,28,31,32,33,29,30,3,4,1,2,5,6,19,21,22,23,24,25,7,34,20,16,17,12,11,8,10,15,9,13,14,35,18,36,26,43,37,39,38,40,41,42/E:(3,4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(41,42)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s8;s2;s7d10;s3d4;;d9s13;s5d6;s9;d13;;s11;s10;;;s19;s21;s22;s21s22;s16;s17;s26;s26;;;;s12;s13s18;s31s32s33;d16s17;s14s24s25;s20s23s34;d18;s18;s35s36;s15;s1;s2;s3;s4;s5;s6;s7;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;s35;s37;s39;/rC:0,1.0089,0;.8707,1.5185,0;3.7994,4.348,0;5.4263,3.7453,0;4.1485,5.2906,0;5.7755,4.688,0;.8707,-.4993,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;4.44,3.5802,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;5.1384,5.4654,0;-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;-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;5.4857,6.4031,0;-.4338,1.2576,0;.8707,2.0185,0;3.3066,4.2633,0;5.745,3.36,0;3.8282,5.6745,0;6.2686,4.7705,0;.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;-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	CHEMBL5188127_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p7.sdf