CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190036_p0 (2532204)

Formula C₂₇H₃₆N₂O₃

MW 436.59

InChIKey BXNSRMUAEOCMKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 6.1984

PSA 43.82

MR 132.814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.40167

PM7_Total_Energy_ev -5059.74375

PM7_Electronic_Energy_ev -46669.91567

PM7_Dipole_Debye 3.58835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 481.87

PM7_COSMO_Volue_cubic_ang 570.95

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 2.669622935535429

OPENEYE_Name ~{N},~{N}-diethyl-2-[[6-isopropoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethanamine

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OC(C)C)OCCN(CC)CC)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)ccc(c2)OC(C)C

InChI 1/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3

InChI_3D 1S/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3

AuxInfo 1/0/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,24,25,26,7,8,27,10,12,13,9,11,15,14,28,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(11,12)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;;;s16;s17;s18;;s21;s24;s19s20;s11d15;s22s23s24;s12s25;s14s26;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;6.9256,-2.0294,0;5.1768,-5.0197,0;-2.8797,-1.2453,0;-1.8823,.4883,0;7.9739,3.9827,0;6.0568,-2.5246,0;5.1824,-4.0197,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-2.381,-.3785,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;5.6768,-5.0225,0;4.6769,-5.0169,0;5.1741,-5.5197,0;-3.3131,-.9959,0;-2.4464,-1.4946,0;-3.1291,-1.6786,0;-1.4489,.2389,0;-2.3157,.7376,0;-1.6329,.9216,0;7.9712,3.4827,0;7.9765,4.4827,0;5.8092,-2.0902,0;6.3044,-2.959,0;4.6824,-4.0169,0;5.6824,-4.0225,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;-2.8144,-.1291,0;

Duplicates CHEMBL5190036_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p0.sdf

Formula	C₂₇H₃₆N₂O₃
MW	436.59
InChIKey	BXNSRMUAEOCMKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	6.1984
PSA	43.82
MR	132.814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.40167
PM7_Total_Energy_ev	-5059.74375
PM7_Electronic_Energy_ev	-46669.91567
PM7_Dipole_Debye	3.58835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	481.87
PM7_COSMO_Volue_cubic_ang	570.95
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	2.669622935535429
OPENEYE_Name	~{N},~{N}-diethyl-2-[[6-isopropoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethanamine
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(C)C)OCCN(CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)ccc(c2)OC(C)C
InChI	1/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3
InChI_3D	1S/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3
AuxInfo	1/0/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,24,25,26,7,8,27,10,12,13,9,11,15,14,28,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(11,12)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;;;s16;s17;s18;;s21;s24;s19s20;s11d15;s22s23s24;s12s25;s14s26;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;6.9256,-2.0294,0;5.1768,-5.0197,0;-2.8797,-1.2453,0;-1.8823,.4883,0;7.9739,3.9827,0;6.0568,-2.5246,0;5.1824,-4.0197,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-2.381,-.3785,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;5.6768,-5.0225,0;4.6769,-5.0169,0;5.1741,-5.5197,0;-3.3131,-.9959,0;-2.4464,-1.4946,0;-3.1291,-1.6786,0;-1.4489,.2389,0;-2.3157,.7376,0;-1.6329,.9216,0;7.9712,3.4827,0;7.9765,4.4827,0;5.8092,-2.0902,0;6.3044,-2.959,0;4.6824,-4.0169,0;5.6824,-4.0225,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;-2.8144,-.1291,0;
Duplicates	CHEMBL5190036_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p0.sdf