CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185967_p0 (2527787)

Formula C₂₆H₃₄N₂O₄

MW 438.57

InChIKey LWMMBNWEUBHOGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.96

logP 5.4284

PSA 53.05

MR 129.692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.48086

PM7_Total_Energy_ev -5204.28863

PM7_Electronic_Energy_ev -46960.09294

PM7_Dipole_Debye 0.83421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.243

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 484.27

PM7_COSMO_Volue_cubic_ang 554.79

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.243

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 2.8359747382020943

OPENEYE_Name 2-[[5,8-dimethoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]-~{N},~{N}-diethyl-ethanamine

SMILES c1cc(ccc1c2cc(c3c(n2)c(ccc3OC)OC)OCCN(CC)CC)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)c(OC)ccc2OC

InChI 1/C26H34N2O4/c1-6-16-31-20-11-9-19(10-12-20)21-18-24(32-17-15-28(7-2)8-3)25-22(29-4)13-14-23(30-5)26(25)27-21/h9-14,18H,6-8,15-17H2,1-5H3

InChI_3D 1S/C26H34N2O4/c1-6-16-31-20-11-9-19(10-12-20)21-18-24(32-17-15-28(7-2)8-3)25-22(29-4)13-14-23(30-5)26(25)27-21/h9-14,18H,6-8,15-17H2,1-5H3

AuxInfo 1/0/N:16,17,18,19,20,21,22,23,1,2,3,4,5,6,24,25,26,7,9,11,15,12,13,14,8,10,27,28,29,30,31,32/E:(2,3)(7,8)(9,10)(11,12)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s8;s3d4;s5d8;s6d10;d7s8;s7s9;;;;;;s16;s17;s18;;s21;s24;s10d15;s22s23s24;s12s19;s13s20;s11s25;s14s26;s1;s2;s3;s4;s5;s6;s7;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;/rC:4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;5.1768,-5.0197,0;6.9256,-2.0294,0;.0063,-2.0002,0;.0047,3.0185,0;7.9739,3.9827,0;5.1824,-4.0197,0;6.0568,-2.5246,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;.8718,-1.4993,0;.8707,2.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4948,0;6.5195,1.234,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;4.6769,-5.0169,0;5.6768,-5.0225,0;5.1741,-5.5197,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;.2567,-2.433,0;-.2442,-1.5675,0;-.4265,-2.2507,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;7.9712,3.4827,0;7.9765,4.4827,0;5.6824,-4.0225,0;4.6824,-4.0169,0;5.8092,-2.0902,0;6.3044,-2.959,0;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;

Duplicates CHEMBL5185967_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185967_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185967_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185967_p0.sdf

Formula	C₂₆H₃₄N₂O₄
MW	438.57
InChIKey	LWMMBNWEUBHOGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.96
logP	5.4284
PSA	53.05
MR	129.692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.48086
PM7_Total_Energy_ev	-5204.28863
PM7_Electronic_Energy_ev	-46960.09294
PM7_Dipole_Debye	0.83421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.243
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	484.27
PM7_COSMO_Volue_cubic_ang	554.79
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.243
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	2.8359747382020943
OPENEYE_Name	2-[[5,8-dimethoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]-~{N},~{N}-diethyl-ethanamine
SMILES	c1cc(ccc1c2cc(c3c(n2)c(ccc3OC)OC)OCCN(CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)c(OC)ccc2OC
InChI	1/C26H34N2O4/c1-6-16-31-20-11-9-19(10-12-20)21-18-24(32-17-15-28(7-2)8-3)25-22(29-4)13-14-23(30-5)26(25)27-21/h9-14,18H,6-8,15-17H2,1-5H3
InChI_3D	1S/C26H34N2O4/c1-6-16-31-20-11-9-19(10-12-20)21-18-24(32-17-15-28(7-2)8-3)25-22(29-4)13-14-23(30-5)26(25)27-21/h9-14,18H,6-8,15-17H2,1-5H3
AuxInfo	1/0/N:16,17,18,19,20,21,22,23,1,2,3,4,5,6,24,25,26,7,9,11,15,12,13,14,8,10,27,28,29,30,31,32/E:(2,3)(7,8)(9,10)(11,12)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s1d2;s8;s3d4;s5d8;s6d10;d7s8;s7s9;;;;;;s16;s17;s18;;s21;s24;s10d15;s22s23s24;s12s19;s13s20;s11s25;s14s26;s1;s2;s3;s4;s5;s6;s7;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;/rC:4.3559,2.4968,0;5.2154,.9896,0;5.2291,2.9948,0;6.0886,1.4876,0;;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;5.1768,-5.0197,0;6.9256,-2.0294,0;.0063,-2.0002,0;.0047,3.0185,0;7.9739,3.9827,0;5.1824,-4.0197,0;6.0568,-2.5246,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;.8718,-1.4993,0;.8707,2.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;3.9239,2.7485,0;5.212,.4897,0;5.2303,3.4948,0;6.5195,1.234,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;4.6769,-5.0169,0;5.6768,-5.0225,0;5.1741,-5.5197,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;.2567,-2.433,0;-.2442,-1.5675,0;-.4265,-2.2507,0;.2547,3.4515,0;-.2453,2.5855,0;-.4283,3.2685,0;7.9712,3.4827,0;7.9765,4.4827,0;5.6824,-4.0225,0;4.6824,-4.0169,0;5.8092,-2.0902,0;6.3044,-2.959,0;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;
Duplicates	CHEMBL5185967_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185967_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185967_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185967_p0.sdf