CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192029_p7 (2534385)

Formula C₂₅H₃₀N₃O₂

MW 404.53

InChIKey QEASJYNNXWIMIC-UIOLLVOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 3.86578

PSA 59.58

MR 122.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.97111

PM7_Total_Energy_ev -4616.83671

PM7_Electronic_Energy_ev -39032.95496

PM7_Dipole_Debye 24.47663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.731

PM7_LUMO_Energy_ev -4.204

PM7_COSMO_Area_square_ang 471.44

PM7_COSMO_Volue_cubic_ang 514.61

PM7_Electron_Affinity_ev 4.204

PM7_Ionization_Energy_ev 10.731

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -7.4675

PM7_Electronigativity_ev 7.4675

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 8.543520185383791

OPENEYE_Name 2-[[6-cyano-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethyl-diethyl-ammonium

SMILES C(#N)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)OCC[NH+](CC)CC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+](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/p+1/fC25H30N3O2/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;6.1976,-1.2933,0;6.9144,-4.0294,0;7.9739,3.9827,0;5.6928,-2.1565,0;6.0512,-3.5246,0;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;5.766,-1.0409,0;6.45,-.8617,0;6.6293,-1.5457,0;6.662,-4.461,0;7.1669,-3.5978,0;7.3461,-4.2818,0;7.9712,3.4827,0;7.9765,4.4827,0;6.1244,-2.4089,0;5.2612,-1.9041,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.0724,-2.9465,0;4.5772,-2.0833,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.9356,-3.4514,0;

Duplicates CHEMBL5192029_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p7.sdf

Formula	C₂₅H₃₀N₃O₂
MW	404.53
InChIKey	QEASJYNNXWIMIC-UIOLLVOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	3.86578
PSA	59.58
MR	122.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.97111
PM7_Total_Energy_ev	-4616.83671
PM7_Electronic_Energy_ev	-39032.95496
PM7_Dipole_Debye	24.47663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.731
PM7_LUMO_Energy_ev	-4.204
PM7_COSMO_Area_square_ang	471.44
PM7_COSMO_Volue_cubic_ang	514.61
PM7_Electron_Affinity_ev	4.204
PM7_Ionization_Energy_ev	10.731
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-7.4675
PM7_Electronigativity_ev	7.4675
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	8.543520185383791
OPENEYE_Name	2-[[6-cyano-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethyl-diethyl-ammonium
SMILES	C(#N)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)OCC[NH+](CC)CC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+](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/p+1/fC25H30N3O2/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;6.1976,-1.2933,0;6.9144,-4.0294,0;7.9739,3.9827,0;5.6928,-2.1565,0;6.0512,-3.5246,0;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;5.766,-1.0409,0;6.45,-.8617,0;6.6293,-1.5457,0;6.662,-4.461,0;7.1669,-3.5978,0;7.3461,-4.2818,0;7.9712,3.4827,0;7.9765,4.4827,0;6.1244,-2.4089,0;5.2612,-1.9041,0;5.7988,-3.9562,0;6.3036,-3.093,0;4.0724,-2.9465,0;4.5772,-2.0833,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.9356,-3.4514,0;
Duplicates	CHEMBL5192029_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192029_p7.sdf