CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187402_p7 (2529311)

Formula C₃₆H₄₆F₂N₃O₃

MW 606.78

InChIKey LNDARSOSKDUFEV-DTWWUFRINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 44

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 8.01

logP 7.4053

PSA 68.35

MR 180.807

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.06168

PM7_Total_Energy_ev -7410.48317

PM7_Electronic_Energy_ev -83865.14718

PM7_Dipole_Debye 29.48872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -4.214

PM7_COSMO_Area_square_ang 548.21

PM7_COSMO_Volue_cubic_ang 764.5

PM7_Electron_Affinity_ev 4.214

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 5.017

PM7_Global_Hardness_ev 2.5085

PM7_Global_Softness_ev 0.3986446083316723

PM7_Chemical_Potential_ev -6.7225

PM7_Electronigativity_ev 6.7225

PM7_Back_Donation_Energy_ev -0.627125

PM7_Electrophilicity_ev 9.007774815626869

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

SMILES c1cc(c(c(c1)F)F)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(c1F)F)N1CCC(CC1)(C)C)[C@@H](C(=O)O)OC(C)(C)C

InChI 1/C36H45F2N3O3/c1-22-29(25-11-12-26-20-40(16-13-24(26)19-25)21-27-9-8-10-28(37)31(27)38)32(41-17-14-36(6,7)15-18-41)30(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-12,19,33H,13-18,20-21H2,1-7H3,(H,42,43)/p+1/fC36H46F2N3O3/h39-40H/q+1

InChI_3D 1S/C36H45F2N3O3/c1-22-29(25-11-12-26-20-40(16-13-24(26)19-25)21-27-9-8-10-28(37)31(27)38)32(41-17-14-36(6,7)15-18-41)30(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-12,19,33H,13-18,20-21H2,1-7H3,(H,42,43)/p+2/t33-/m0/s1

AuxInfo 1/1/N:27,28,31,32,33,29,30,1,4,5,2,3,19,21,22,23,24,25,6,20,34,16,17,10,7,9,11,14,8,12,15,13,35,18,36,26,43,44,37,39,38,40,41,42/E:(3,4,5)(6,7)(14,15)(17,18)(42,43)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s7;s3;s6d9;s4;;d8s12;d5;d11s14;s8;d12;;s10;s9;;;s19;s21;s22;s21s22;s16;s17;s26;s26;;;;s11;s12s18;s31s32s33;d16s17;s13s24s25;s20s23s34;d18;s18;s35s36;s14;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;s35;s37;s39;/rC:5.7789,4.6839,0;0,1.0089,0;.8707,1.5185,0;5.4314,3.7462,0;5.1449,5.4573,0;.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;4.1535,5.2913,0;3.7961,4.3519,0;-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;3.5197,6.0648,0;2.8098,4.1868,0;6.272,4.7665,0;-.4338,1.2576,0;.8707,2.0185,0;5.7501,3.3608,0;5.3207,5.9254,0;.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 CHEMBL5187402_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187402_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187402_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187402_p7.sdf

Formula	C₃₆H₄₆F₂N₃O₃
MW	606.78
InChIKey	LNDARSOSKDUFEV-DTWWUFRINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	44
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	8.01
logP	7.4053
PSA	68.35
MR	180.807
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.06168
PM7_Total_Energy_ev	-7410.48317
PM7_Electronic_Energy_ev	-83865.14718
PM7_Dipole_Debye	29.48872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-4.214
PM7_COSMO_Area_square_ang	548.21
PM7_COSMO_Volue_cubic_ang	764.5
PM7_Electron_Affinity_ev	4.214
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	5.017
PM7_Global_Hardness_ev	2.5085
PM7_Global_Softness_ev	0.3986446083316723
PM7_Chemical_Potential_ev	-6.7225
PM7_Electronigativity_ev	6.7225
PM7_Back_Donation_Energy_ev	-0.627125
PM7_Electrophilicity_ev	9.007774815626869
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[5-[(2~{R})-2-[(2,3-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl]-4-(4,4-dimethyl-1-piperidyl)-2,6-dimethyl-pyridin-1-ium-3-yl]acetate
SMILES	c1cc(c(c(c1)F)F)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(c1F)F)N1CCC(CC1)(C)C)[C@@H](C(=O)O)OC(C)(C)C
InChI	1/C36H45F2N3O3/c1-22-29(25-11-12-26-20-40(16-13-24(26)19-25)21-27-9-8-10-28(37)31(27)38)32(41-17-14-36(6,7)15-18-41)30(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-12,19,33H,13-18,20-21H2,1-7H3,(H,42,43)/p+1/fC36H46F2N3O3/h39-40H/q+1
InChI_3D	1S/C36H45F2N3O3/c1-22-29(25-11-12-26-20-40(16-13-24(26)19-25)21-27-9-8-10-28(37)31(27)38)32(41-17-14-36(6,7)15-18-41)30(23(2)39-22)33(34(42)43)44-35(3,4)5/h8-12,19,33H,13-18,20-21H2,1-7H3,(H,42,43)/p+2/t33-/m0/s1
AuxInfo	1/1/N:27,28,31,32,33,29,30,1,4,5,2,3,19,21,22,23,24,25,6,20,34,16,17,10,7,9,11,14,8,12,15,13,35,18,36,26,43,44,37,39,38,40,41,42/E:(3,4,5)(6,7)(14,15)(17,18)(42,43)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OO-OFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2d6;s7;s3;s6d9;s4;;d8s12;d5;d11s14;s8;d12;;s10;s9;;;s19;s21;s22;s21s22;s16;s17;s26;s26;;;;s11;s12s18;s31s32s33;d16s17;s13s24s25;s20s23s34;d18;s18;s35s36;s14;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;s35;s37;s39;/rC:5.7789,4.6839,0;0,1.0089,0;.8707,1.5185,0;5.4314,3.7462,0;5.1449,5.4573,0;.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;4.1535,5.2913,0;3.7961,4.3519,0;-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;3.5197,6.0648,0;2.8098,4.1868,0;6.272,4.7665,0;-.4338,1.2576,0;.8707,2.0185,0;5.7501,3.3608,0;5.3207,5.9254,0;.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	CHEMBL5187402_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187402_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187402_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187402_p7.sdf