CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188089_p0 (2530029)

Formula C₁₉H₂₇N₃O₂

MW 329.44

InChIKey UQEJBRWZESBFDK-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.7718

PSA 60.61

MR 102.443

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.68748

PM7_Total_Energy_ev -3846.51817

PM7_Electronic_Energy_ev -31326.56244

PM7_Dipole_Debye 2.55603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.159

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 367.55

PM7_COSMO_Volue_cubic_ang 419.44

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.159

PM7_Energy_Gap_ev 7.462

PM7_Global_Hardness_ev 3.731

PM7_Global_Softness_ev 0.2680246582685607

PM7_Chemical_Potential_ev -4.428

PM7_Electronigativity_ev 4.428

PM7_Back_Donation_Energy_ev -0.93275

PM7_Electrophilicity_ev 2.6276043956043957

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

SMILES c1c2cc(c(cc2nc(c1CC)N)OCCCN3CCCC3)OC

Canonical_SMILES CCc1cc2cc(OC)c(cc2nc1N)OCCCN1CCCC1

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)/f/h20H2

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)

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:51nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;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;-4.3257,-.5039,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;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;

Duplicates CHEMBL5188089_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p0.sdf

Formula	C₁₉H₂₇N₃O₂
MW	329.44
InChIKey	UQEJBRWZESBFDK-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.7718
PSA	60.61
MR	102.443
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.68748
PM7_Total_Energy_ev	-3846.51817
PM7_Electronic_Energy_ev	-31326.56244
PM7_Dipole_Debye	2.55603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.159
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	367.55
PM7_COSMO_Volue_cubic_ang	419.44
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.159
PM7_Energy_Gap_ev	7.462
PM7_Global_Hardness_ev	3.731
PM7_Global_Softness_ev	0.2680246582685607
PM7_Chemical_Potential_ev	-4.428
PM7_Electronigativity_ev	4.428
PM7_Back_Donation_Energy_ev	-0.93275
PM7_Electrophilicity_ev	2.6276043956043957
OPENEYE_Name	3-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-2-amine
SMILES	c1c2cc(c(cc2nc(c1CC)N)OCCCN3CCCC3)OC
Canonical_SMILES	CCc1cc2cc(OC)c(cc2nc1N)OCCCN1CCCC1
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)/f/h20H2
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)
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:51nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.9115,-.8438,0;-5.4095,-1.7104,0;-5.2415,-.1015,0;-4.4296,-1.5031,0;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;-4.3257,-.5039,0;4.3535,1.4968,0;-.8653,-.5013,0;-.8675,1.5063,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;-6.3159,-1.1379,0;-6.246,-.4721,0;-5.2551,-2.1859,0;-5.8662,-1.914,0;-5.6463,.1921,0;-4.9928,.3322,0;-3.9296,-1.5029,0;-4.3775,-2.0004,0;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;
Duplicates	CHEMBL5188089_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188089_p0.sdf