CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192029_p0 (2534384)

Formula C₂₅H₂₉N₃O₂

MW 403.52

InChIKey QEASJYNNXWIMIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 5.28288

PSA 58.38

MR 121.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.8254

PM7_Total_Energy_ev -4609.9396

PM7_Electronic_Energy_ev -38608.96889

PM7_Dipole_Debye 5.52149

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 469.02

PM7_COSMO_Volue_cubic_ang 511.77

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.357054960835509

OPENEYE_Name 4-[2-(diethylamino)ethoxy]-2-(4-propoxyphenyl)quinoline-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)OCCN(CC)CC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)ccc(c2)C#N

InChI 1/C25H29N3O2/c1-4-14-29-21-10-8-20(9-11-21)24-17-25(30-15-13-28(5-2)6-3)22-16-19(18-26)7-12-23(22)27-24/h7-12,16-17H,4-6,13-15H2,1-3H3

InChI_3D 1S/C25H29N3O2/c1-4-14-29-21-10-8-20(9-11-21)24-17-25(30-15-13-28(5-2)6-3)22-16-19(18-26)7-12-23(22)27-24/h7-12,16-17H,4-6,13-15H2,1-3H3

AuxInfo 1/0/N:17,18,19,20,21,22,2,3,4,6,7,5,23,24,25,8,9,1,10,12,14,11,13,16,15,26,27,28,29,30/E:(2,3)(5,6)(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2d8;s8;s3d4;s5d11;s6d7;d9s11;s9s12;;;;s17;s18;s19;;s20;s23;t1;s13d16;s21s22s23;s14s24;s15s25;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-.8653,-.5013,0;0,1.0089,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;6.9256,-2.0294,0;5.1768,-5.0197,0;7.9739,3.9827,0;6.0568,-2.5246,0;5.1824,-4.0197,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-.4338,1.2576,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;5.6768,-5.0225,0;4.6769,-5.0169,0;5.1741,-5.5197,0;7.9712,3.4827,0;7.9765,4.4827,0;5.8092,-2.0902,0;6.3044,-2.959,0;4.6824,-4.0169,0;5.6824,-4.0225,0;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 CHEMBL5192029_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p0.sdf

Formula	C₂₅H₂₉N₃O₂
MW	403.52
InChIKey	QEASJYNNXWIMIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	5.28288
PSA	58.38
MR	121.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.8254
PM7_Total_Energy_ev	-4609.9396
PM7_Electronic_Energy_ev	-38608.96889
PM7_Dipole_Debye	5.52149
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	469.02
PM7_COSMO_Volue_cubic_ang	511.77
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.357054960835509
OPENEYE_Name	4-[2-(diethylamino)ethoxy]-2-(4-propoxyphenyl)quinoline-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)OCCN(CC)CC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN(CC)CC)c2c(n1)ccc(c2)C#N
InChI	1/C25H29N3O2/c1-4-14-29-21-10-8-20(9-11-21)24-17-25(30-15-13-28(5-2)6-3)22-16-19(18-26)7-12-23(22)27-24/h7-12,16-17H,4-6,13-15H2,1-3H3
InChI_3D	1S/C25H29N3O2/c1-4-14-29-21-10-8-20(9-11-21)24-17-25(30-15-13-28(5-2)6-3)22-16-19(18-26)7-12-23(22)27-24/h7-12,16-17H,4-6,13-15H2,1-3H3
AuxInfo	1/0/N:17,18,19,20,21,22,2,3,4,6,7,5,23,24,25,8,9,1,10,12,14,11,13,16,15,26,27,28,29,30/E:(2,3)(5,6)(8,9)(10,11)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;s1s2d8;s8;s3d4;s5d11;s6d7;d9s11;s9s12;;;;s17;s18;s19;;s20;s23;t1;s13d16;s21s22s23;s14s24;s15s25;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-.8653,-.5013,0;0,1.0089,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;8.9739,3.9774,0;6.9256,-2.0294,0;5.1768,-5.0197,0;7.9739,3.9827,0;6.0568,-2.5246,0;5.1824,-4.0197,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-.4338,1.2576,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;7.1732,-2.4638,0;6.678,-1.595,0;7.36,-1.7818,0;5.6768,-5.0225,0;4.6769,-5.0169,0;5.1741,-5.5197,0;7.9712,3.4827,0;7.9765,4.4827,0;5.8092,-2.0902,0;6.3044,-2.959,0;4.6824,-4.0169,0;5.6824,-4.0225,0;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	CHEMBL5192029_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p0.sdf