CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199587_p7 (2542567)

Formula C₂₆H₃₃N₂O₄

MW 437.56

InChIKey VNWJPAFARWPTSA-YNYYCVLQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 5.3345

PSA 54.25

MR 132.456

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.15432

PM7_Total_Energy_ev -5184.38557

PM7_Electronic_Energy_ev -45416.96832

PM7_Dipole_Debye 23.27084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -3.899

PM7_COSMO_Area_square_ang 490.03

PM7_COSMO_Volue_cubic_ang 541.77

PM7_Electron_Affinity_ev 3.899

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 6.463

PM7_Global_Hardness_ev 3.2315

PM7_Global_Softness_ev 0.3094538140182578

PM7_Chemical_Potential_ev -7.1305

PM7_Electronigativity_ev 7.1305

PM7_Back_Donation_Energy_ev -0.807875

PM7_Electrophilicity_ev 7.866939540461086

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

SMILES c1cc(ccc1c2cc(c3cc(c(cc3n2)OC)OC)OCC[NH+]4CCCC4)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCC2)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/p+1/fC26H33N2O4/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;5.8233,-5.0202,0;6.7781,-4.7181,0;5.2439,-4.2052,0;6.7883,-3.7166,0;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;5.8354,-3.3984,0;-.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;6.0227,-5.4787,0;5.3879,-5.2661,0;7.2758,-4.6705,0;6.8779,-5.208,0;4.8696,-4.5366,0;4.8745,-3.8683,0;6.8965,-3.2284,0;7.285,-3.7735,0;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;6.0419,-2.943,0;

Duplicates CHEMBL5199587_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.sdf

Formula	C₂₆H₃₃N₂O₄
MW	437.56
InChIKey	VNWJPAFARWPTSA-YNYYCVLQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	5.3345
PSA	54.25
MR	132.456
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.15432
PM7_Total_Energy_ev	-5184.38557
PM7_Electronic_Energy_ev	-45416.96832
PM7_Dipole_Debye	23.27084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-3.899
PM7_COSMO_Area_square_ang	490.03
PM7_COSMO_Volue_cubic_ang	541.77
PM7_Electron_Affinity_ev	3.899
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	6.463
PM7_Global_Hardness_ev	3.2315
PM7_Global_Softness_ev	0.3094538140182578
PM7_Chemical_Potential_ev	-7.1305
PM7_Electronigativity_ev	7.1305
PM7_Back_Donation_Energy_ev	-0.807875
PM7_Electrophilicity_ev	7.866939540461086
OPENEYE_Name	6,7-dimethoxy-2-(4-propoxyphenyl)-4-(2-pyrrolidin-1-ium-1-ylethoxy)quinoline
SMILES	c1cc(ccc1c2cc(c3cc(c(cc3n2)OC)OC)OCC[NH+]4CCCC4)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCC2)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/p+1/fC26H33N2O4/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;5.8233,-5.0202,0;6.7781,-4.7181,0;5.2439,-4.2052,0;6.7883,-3.7166,0;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;5.8354,-3.3984,0;-.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;6.0227,-5.4787,0;5.3879,-5.2661,0;7.2758,-4.6705,0;6.8779,-5.208,0;4.8696,-4.5366,0;4.8745,-3.8683,0;6.8965,-3.2284,0;7.285,-3.7735,0;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;6.0419,-2.943,0;
Duplicates	CHEMBL5199587_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199587_p7.sdf