CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188127_p0 (2530074)

Formula C₃₆H₄₆FN₃O₃

MW 587.78

InChIKey HJFIGYBNRYDIBF-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 93

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.06

logP 7.6329

PSA 65.9

MR 178.992

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.02224

PM7_Total_Energy_ev -6953.5043

PM7_Electronic_Energy_ev -78531.06585

PM7_Dipole_Debye 2.37042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -0.112

PM7_COSMO_Area_square_ang 563.8

PM7_COSMO_Volue_cubic_ang 751.52

PM7_Electron_Affinity_ev 0.112

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.1185

PM7_Electronigativity_ev 4.1185

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.1168154561337826

OPENEYE_Name (2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(2~{S})-2-[(4-fluorophenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]-2,6-dimethyl-3-pyridyl]acetic acid

SMILES c1cc2c(cc1c3c(c(c(nc3C)C)C(C(=O)O)OC(C)(C)C)N4CCC(CC4)(C)C)CCN(C2)Cc5ccc(cc5)F

Canonical_SMILES OC(=O)[C@H](c1c(C)nc(c(c1N1CCC(CC1)(C)C)c1ccc2c(c1)CCN(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)/f/h41H

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)/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:27,28,31,32,33,29,30,3,4,1,2,5,6,19,21,22,23,24,25,7,34,20,16,17,12,11,8,10,15,9,13,14,35,18,36,26,43,37,39,38,41,40,42/E:(3,4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:0,1.0089,0;.8707,1.5185,0;5.2246,2.9922,0;6.0841,1.485,0;6.0978,3.4901,0;6.9573,1.983,0;.8707,-.4993,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;5.2222,1.9921,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;6.9686,2.988,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;-2.724,-3.0107,0;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;-4.1108,-2.3902,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7109,-6.0063,0;-2.7153,-5.0107,0;-.7153,-5.002,0;4.3535,1.4968,0;-1.724,-3.0063,0;-1.7153,-5.0063,0;-2.6093,-.5012,0;.6528,-2.3719,0;3.4848,1.0014,0;-3.2278,-2.1469,0;-3.2202,-3.8789,0;-1.7197,-4.0063,0;7.8372,3.4834,0;-.4338,1.2576,0;.8707,2.0185,0;4.7926,3.2439,0;6.0807,.985,0;6.099,3.9901,0;7.3882,1.7294,0;.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;-4.3633,-1.9586,0;-3.8582,-2.8217,0;-4.5423,-2.6427,0;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;-1.2109,-6.0041,0;-2.2109,-6.0085,0;-1.7087,-6.5063,0;-2.7131,-5.5107,0;-2.7175,-4.5107,0;-3.2153,-5.0129,0;-.7175,-4.502,0;-.7131,-5.5019,0;-.2153,-4.9998,0;4.6012,1.0624,0;4.1058,1.9311,0;-1.224,-3.0042,0;-3.7202,-3.8811,0;

Duplicates CHEMBL5188127_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p0.sdf

Formula	C₃₆H₄₆FN₃O₃
MW	587.78
InChIKey	HJFIGYBNRYDIBF-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	93
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.06
logP	7.6329
PSA	65.9
MR	178.992
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.02224
PM7_Total_Energy_ev	-6953.5043
PM7_Electronic_Energy_ev	-78531.06585
PM7_Dipole_Debye	2.37042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-0.112
PM7_COSMO_Area_square_ang	563.8
PM7_COSMO_Volue_cubic_ang	751.52
PM7_Electron_Affinity_ev	0.112
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.1185
PM7_Electronigativity_ev	4.1185
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.1168154561337826
OPENEYE_Name	(2~{S})-2-~{tert}-butoxy-2-[4-(4,4-dimethyl-1-piperidyl)-5-[(2~{S})-2-[(4-fluorophenyl)methyl]-3,4-dihydro-1~{H}-isoquinolin-6-yl]-2,6-dimethyl-3-pyridyl]acetic acid
SMILES	c1cc2c(cc1c3c(c(c(nc3C)C)C(C(=O)O)OC(C)(C)C)N4CCC(CC4)(C)C)CCN(C2)Cc5ccc(cc5)F
Canonical_SMILES	OC(=O)[C@H](c1c(C)nc(c(c1N1CCC(CC1)(C)C)c1ccc2c(c1)CCN(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)/f/h41H
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)/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:27,28,31,32,33,29,30,3,4,1,2,5,6,19,21,22,23,24,25,7,34,20,16,17,12,11,8,10,15,9,13,14,35,18,36,26,43,37,39,38,41,40,42/E:(3,4,5)(6,7)(8,9)(12,13)(15,16)(18,19)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:0,1.0089,0;.8707,1.5185,0;5.2246,2.9922,0;6.0841,1.485,0;6.0978,3.4901,0;6.9573,1.983,0;.8707,-.4993,0;;-.8653,-.5013,0;1.7414,1.0089,0;1.7371,0,0;5.2222,1.9921,0;-1.7284,-2.0063,0;-.8653,-1.5013,0;6.9686,2.988,0;-1.7373,-.0012,0;-2.6004,-1.5063,0;-2.724,-3.0107,0;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;-4.1108,-2.3902,0;3.0017,-5.0141,0;4.1196,-3.0647,0;-1.7109,-6.0063,0;-2.7153,-5.0107,0;-.7153,-5.002,0;4.3535,1.4968,0;-1.724,-3.0063,0;-1.7153,-5.0063,0;-2.6093,-.5012,0;.6528,-2.3719,0;3.4848,1.0014,0;-3.2278,-2.1469,0;-3.2202,-3.8789,0;-1.7197,-4.0063,0;7.8372,3.4834,0;-.4338,1.2576,0;.8707,2.0185,0;4.7926,3.2439,0;6.0807,.985,0;6.099,3.9901,0;7.3882,1.7294,0;.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;-4.3633,-1.9586,0;-3.8582,-2.8217,0;-4.5423,-2.6427,0;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;-1.2109,-6.0041,0;-2.2109,-6.0085,0;-1.7087,-6.5063,0;-2.7131,-5.5107,0;-2.7175,-4.5107,0;-3.2153,-5.0129,0;-.7175,-4.502,0;-.7131,-5.5019,0;-.2153,-4.9998,0;4.6012,1.0624,0;4.1058,1.9311,0;-1.224,-3.0042,0;-3.7202,-3.8811,0;
Duplicates	CHEMBL5188127_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188127_p0.sdf