CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199587_p0 (2542566)

Formula C₂₆H₃₂N₂O₄

MW 436.55

InChIKey VNWJPAFARWPTSA-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

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 4.81

logP 5.1203

PSA 53.05

MR 131.493

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.46723

PM7_Total_Energy_ev -5177.21261

PM7_Electronic_Energy_ev -44793.48086

PM7_Dipole_Debye 2.21418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.504

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 487.87

PM7_COSMO_Volue_cubic_ang 538.66

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 8.504

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.786882392907985

OPENEYE_Name 6,7-dimethoxy-2-(4-propoxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)quinoline

SMILES c1cc(ccc1c2cc(c3cc(c(cc3n2)OC)OC)OCCN4CCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN2CCCC2)c2c(n1)cc(c(c2)OC)OC

InChI 1/C26H32N2O4/c1-4-14-31-20-9-7-19(8-10-20)22-17-24(32-15-13-28-11-5-6-12-28)21-16-25(29-2)26(30-3)18-23(21)27-22/h7-10,16-18H,4-6,11-15H2,1-3H3

InChI_3D 1S/C26H32N2O4/c1-4-14-31-20-9-7-19(8-10-20)22-17-24(32-15-13-28-11-5-6-12-28)21-16-25(29-2)26(30-3)18-23(21)27-22/h7-10,16-18H,4-6,11-15H2,1-3H3

AuxInfo 1/0/N:20,21,22,23,16,17,1,2,3,4,18,19,24,25,26,5,7,6,9,11,8,15,10,14,12,13,27,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;d7s8;s7s9;;s16;s16;s17;;;;s20;;s23;s24;s10d15;s18s19s24;s12s21;s13s22;s11s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:5.2154,.9896,0;4.3559,2.4968,0;6.0886,1.4876,0;5.2291,2.9947,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;6.2649,-4.2324,0;6.7718,-3.3687,0;5.2889,-4.015,0;6.1088,-2.618,0;8.1906,1.1155,0;-.8638,-1.5013,0;-.8705,2.5063,0;8.6952,1.9788,0;4.3248,-2.5149,0;7.8319,2.4834,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;-.8653,-.5013,0;-.8675,1.5063,0;6.9686,2.988,0;2.5983,-1.5053,0;5.212,.4897,0;3.9239,2.7485,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;6.7201,-4.4394,0;6.1062,-4.7066,0;7.1096,-3,0;7.174,-3.6658,0;5.2328,-4.5119,0;4.7889,-4.0122,0;5.8623,-2.183,0;6.5159,-2.3277,0;7.759,1.3678,0;8.6223,.8632,0;7.9383,.6838,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.9476,2.4105,0;9.1269,1.7265,0;4.5772,-2.0833,0;4.0724,-2.9465,0;8.0842,2.9151,0;7.5796,2.0518,0;3.2091,-2.4417,0;3.714,-1.5785,0;

Duplicates CHEMBL5199587_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p0.sdf

Formula	C₂₆H₃₂N₂O₄
MW	436.55
InChIKey	VNWJPAFARWPTSA-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
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	4.81
logP	5.1203
PSA	53.05
MR	131.493
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.46723
PM7_Total_Energy_ev	-5177.21261
PM7_Electronic_Energy_ev	-44793.48086
PM7_Dipole_Debye	2.21418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.504
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	487.87
PM7_COSMO_Volue_cubic_ang	538.66
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	8.504
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.786882392907985
OPENEYE_Name	6,7-dimethoxy-2-(4-propoxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(c(cc3n2)OC)OC)OCCN4CCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN2CCCC2)c2c(n1)cc(c(c2)OC)OC
InChI	1/C26H32N2O4/c1-4-14-31-20-9-7-19(8-10-20)22-17-24(32-15-13-28-11-5-6-12-28)21-16-25(29-2)26(30-3)18-23(21)27-22/h7-10,16-18H,4-6,11-15H2,1-3H3
InChI_3D	1S/C26H32N2O4/c1-4-14-31-20-9-7-19(8-10-20)22-17-24(32-15-13-28-11-5-6-12-28)21-16-25(29-2)26(30-3)18-23(21)27-22/h7-10,16-18H,4-6,11-15H2,1-3H3
AuxInfo	1/0/N:20,21,22,23,16,17,1,2,3,4,18,19,24,25,26,5,7,6,9,11,8,15,10,14,12,13,27,28,29,30,31,32/E:(5,6)(7,8)(9,10)(11,12)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;d6s8;s3d4;s5;s6d12;d7s8;s7s9;;s16;s16;s17;;;;s20;;s23;s24;s10d15;s18s19s24;s12s21;s13s22;s11s25;s14s26;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:5.2154,.9896,0;4.3559,2.4968,0;6.0886,1.4876,0;5.2291,2.9947,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;;0,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;6.2649,-4.2324,0;6.7718,-3.3687,0;5.2889,-4.015,0;6.1088,-2.618,0;8.1906,1.1155,0;-.8638,-1.5013,0;-.8705,2.5063,0;8.6952,1.9788,0;4.3248,-2.5149,0;7.8319,2.4834,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.188,-3.0197,0;-.8653,-.5013,0;-.8675,1.5063,0;6.9686,2.988,0;2.5983,-1.5053,0;5.212,.4897,0;3.9239,2.7485,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;6.7201,-4.4394,0;6.1062,-4.7066,0;7.1096,-3,0;7.174,-3.6658,0;5.2328,-4.5119,0;4.7889,-4.0122,0;5.8623,-2.183,0;6.5159,-2.3277,0;7.759,1.3678,0;8.6223,.8632,0;7.9383,.6838,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;8.9476,2.4105,0;9.1269,1.7265,0;4.5772,-2.0833,0;4.0724,-2.9465,0;8.0842,2.9151,0;7.5796,2.0518,0;3.2091,-2.4417,0;3.714,-1.5785,0;
Duplicates	CHEMBL5199587_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p0.sdf