CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188089_p7 (2530030)

Formula C₁₉H₂₈N₃O₂

MW 330.45

InChIKey UQEJBRWZESBFDK-QLTDUQCONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.986

PSA 61.81

MR 103.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.05917

PM7_Total_Energy_ev -3854.3652

PM7_Electronic_Energy_ev -32357.77196

PM7_Dipole_Debye 13.1764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev -3.276

PM7_COSMO_Area_square_ang 357.13

PM7_COSMO_Volue_cubic_ang 416.92

PM7_Electron_Affinity_ev 3.276

PM7_Ionization_Energy_ev 10.723

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -6.9995

PM7_Electronigativity_ev 6.9995

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 6.578890862092118

OPENEYE_Name 3-ethyl-6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-2-amine

SMILES c1c2cc(c(cc2nc(c1CC)N)OCCC[NH+]3CCCC3)OC

Canonical_SMILES CCc1cc2cc(OC)c(cc2nc1N)OCCC[NH+]1CCCC1

InChI 1/C19H27N3O2/c1-3-14-11-15-12-17(23-2)18(13-16(15)21-19(14)20)24-10-6-9-22-7-4-5-8-22/h11-13H,3-10H2,1-2H3,(H2,20,21)/p+1/fC19H28N3O2/h22H,20H2/q+1

InChI_3D 1S/C19H27N3O2/c1-3-14-11-15-12-17(23-2)18(13-16(15)21-19(14)20)24-10-6-9-22-7-4-5-8-22/h11-13H,3-10H2,1-2H3,(H2,20,21)/p+1

AuxInfo 1/1/N:14,15,16,10,11,17,12,13,18,19,1,2,3,5,4,6,7,8,9,22,20,21,23,24/E:(4,5)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3s4;d2;d3s7;d5;;s10;s10;s11;;;s5s14;;s17;s17;d6s9;s12s13s18;s9;s7s15;s8s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s21;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;3.8389,-1.3754,0;-.8638,-1.5013,0;4.3437,-.5122,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;-6.8767,-.0191,0;-6.379,.4286,0;-6.7907,-1.5078,0;-7.0625,-.8966,0;-5.4889,.5204,0;-4.9097,.1869,0;-5.3489,-1.888,0;-6.0146,-1.9576,0;4.2705,-1.6278,0;3.4072,-1.1229,0;3.5864,-1.807,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.7753,-.7646,0;4.5961,-.0806,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;4.3561,1.9968,0;4.7852,1.2445,0;-4.6795,-1.2849,0;

Duplicates CHEMBL5188089_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p7.sdf

Formula	C₁₉H₂₈N₃O₂
MW	330.45
InChIKey	UQEJBRWZESBFDK-QLTDUQCONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.986
PSA	61.81
MR	103.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.05917
PM7_Total_Energy_ev	-3854.3652
PM7_Electronic_Energy_ev	-32357.77196
PM7_Dipole_Debye	13.1764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	-3.276
PM7_COSMO_Area_square_ang	357.13
PM7_COSMO_Volue_cubic_ang	416.92
PM7_Electron_Affinity_ev	3.276
PM7_Ionization_Energy_ev	10.723
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-6.9995
PM7_Electronigativity_ev	6.9995
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	6.578890862092118
OPENEYE_Name	3-ethyl-6-methoxy-7-(3-pyrrolidin-1-ium-1-ylpropoxy)quinolin-2-amine
SMILES	c1c2cc(c(cc2nc(c1CC)N)OCCC[NH+]3CCCC3)OC
Canonical_SMILES	CCc1cc2cc(OC)c(cc2nc1N)OCCC[NH+]1CCCC1
InChI	1/C19H27N3O2/c1-3-14-11-15-12-17(23-2)18(13-16(15)21-19(14)20)24-10-6-9-22-7-4-5-8-22/h11-13H,3-10H2,1-2H3,(H2,20,21)/p+1/fC19H28N3O2/h22H,20H2/q+1
InChI_3D	1S/C19H27N3O2/c1-3-14-11-15-12-17(23-2)18(13-16(15)21-19(14)20)24-10-6-9-22-7-4-5-8-22/h11-13H,3-10H2,1-2H3,(H2,20,21)/p+1
AuxInfo	1/1/N:14,15,16,10,11,17,12,13,18,19,1,2,3,5,4,6,7,8,9,22,20,21,23,24/E:(4,5)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;s3s4;d2;d3s7;d5;;s10;s10;s11;;;s5s14;;s17;s17;d6s9;s12s13s18;s9;s7s15;s8s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;s22;s21;/rC:2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;;0,1.0089,0;3.4848,1.0014,0;-6.3795,-.0714,0;-6.5869,-1.0512,0;-5.3848,.0313,0;-5.7204,-1.5533,0;3.8389,-1.3754,0;-.8638,-1.5013,0;4.3437,-.5122,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;2.6125,1.5125,0;-4.9741,-.8808,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;-6.8767,-.0191,0;-6.379,.4286,0;-6.7907,-1.5078,0;-7.0625,-.8966,0;-5.4889,.5204,0;-4.9097,.1869,0;-5.3489,-1.888,0;-6.0146,-1.9576,0;4.2705,-1.6278,0;3.4072,-1.1229,0;3.5864,-1.807,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.7753,-.7646,0;4.5961,-.0806,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;4.3561,1.9968,0;4.7852,1.2445,0;-4.6795,-1.2849,0;
Duplicates	CHEMBL5188089_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p7.sdf