CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190036_p7 (2532205)

Formula C₂₇H₃₇N₂O₃

MW 437.6

InChIKey BXNSRMUAEOCMKB-VOYASSGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.04

logP 4.7813

PSA 45.02

MR 134.072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.77188

PM7_Total_Energy_ev -5067.27908

PM7_Electronic_Energy_ev -46666.63406

PM7_Dipole_Debye 19.3905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.48

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 493.65

PM7_COSMO_Volue_cubic_ang 571.47

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 10.48

PM7_Energy_Gap_ev 6.867

PM7_Global_Hardness_ev 3.4335

PM7_Global_Softness_ev 0.291247997670016

PM7_Chemical_Potential_ev -7.0465

PM7_Electronigativity_ev 7.0465

PM7_Back_Donation_Energy_ev -0.858375

PM7_Electrophilicity_ev 7.230692041648464

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

SMILES c1cc(ccc1c2cc(c3cc(ccc3n2)OC(C)C)OCC[NH+](CC)CC)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+](CC)CC)c2c(n1)ccc(c2)OC(C)C

InChI 1/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3/p+1/fC27H37N2O3/h29H/q+1

InChI_3D 1S/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3/p+1

AuxInfo 1/1/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,24,25,26,7,8,27,10,12,13,9,11,15,14,28,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;;;s16;s17;s18;;s21;s24;s19s20;s11d15;s22s23s24;s12s25;s14s26;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.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;-2.8797,-1.2453,0;-1.8823,.4883,0;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;-2.381,-.3785,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.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;-3.3131,-.9959,0;-2.4464,-1.4946,0;-3.1291,-1.6786,0;-1.4489,.2389,0;-2.3157,.7376,0;-1.6329,.9216,0;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;-2.8144,-.1291,0;4.9356,-3.4514,0;

Duplicates CHEMBL5190036_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p7.sdf

Formula	C₂₇H₃₇N₂O₃
MW	437.6
InChIKey	BXNSRMUAEOCMKB-VOYASSGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.04
logP	4.7813
PSA	45.02
MR	134.072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.77188
PM7_Total_Energy_ev	-5067.27908
PM7_Electronic_Energy_ev	-46666.63406
PM7_Dipole_Debye	19.3905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.48
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	493.65
PM7_COSMO_Volue_cubic_ang	571.47
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	10.48
PM7_Energy_Gap_ev	6.867
PM7_Global_Hardness_ev	3.4335
PM7_Global_Softness_ev	0.291247997670016
PM7_Chemical_Potential_ev	-7.0465
PM7_Electronigativity_ev	7.0465
PM7_Back_Donation_Energy_ev	-0.858375
PM7_Electrophilicity_ev	7.230692041648464
OPENEYE_Name	diethyl-[2-[[6-isopropoxy-2-(4-propoxyphenyl)-4-quinolyl]oxy]ethyl]ammonium
SMILES	c1cc(ccc1c2cc(c3cc(ccc3n2)OC(C)C)OCC[NH+](CC)CC)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+](CC)CC)c2c(n1)ccc(c2)OC(C)C
InChI	1/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3/p+1/fC27H37N2O3/h29H/q+1
InChI_3D	1S/C27H36N2O3/c1-6-16-30-22-11-9-21(10-12-22)26-19-27(31-17-15-29(7-2)8-3)24-18-23(32-20(4)5)13-14-25(24)28-26/h9-14,18-20H,6-8,15-17H2,1-5H3/p+1
AuxInfo	1/1/N:16,17,18,19,20,21,22,23,1,2,4,5,6,3,24,25,26,7,8,27,10,12,13,9,11,15,14,28,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(11,12)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;s7;s1d2;s3d9;s4d5;s6d7;d8s9;s8s10;;;;;;s16;s17;s18;;s21;s24;s19s20;s11d15;s22s23s24;s12s25;s14s26;s13s27;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;/rC:4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;0,1.0089,0;.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;-2.8797,-1.2453,0;-1.8823,.4883,0;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;-2.381,-.3785,0;2.6125,1.5125,0;5.188,-3.0197,0;6.9686,2.988,0;2.5983,-1.5053,0;-1.5143,-.8772,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;-.4338,1.2576,0;.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;-3.3131,-.9959,0;-2.4464,-1.4946,0;-3.1291,-1.6786,0;-1.4489,.2389,0;-2.3157,.7376,0;-1.6329,.9216,0;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;-2.8144,-.1291,0;4.9356,-3.4514,0;
Duplicates	CHEMBL5190036_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190036_p7.sdf