CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189638_p7 (2531731)

Formula C₂₅H₃₂N₃O₂

MW 406.55

InChIKey INROIHSMZRXPDJ-WOSVOGBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 3.736

PSA 55.66

MR 124.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.0438

PM7_Total_Energy_ev -4645.2655

PM7_Electronic_Energy_ev -40121.4647

PM7_Dipole_Debye 25.84358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.467

PM7_LUMO_Energy_ev -3.655

PM7_COSMO_Area_square_ang 465.53

PM7_COSMO_Volue_cubic_ang 520.29

PM7_Electron_Affinity_ev 3.655

PM7_Ionization_Energy_ev 10.467

PM7_Energy_Gap_ev 6.812

PM7_Global_Hardness_ev 3.406

PM7_Global_Softness_ev 0.29359953024075164

PM7_Chemical_Potential_ev -7.061

PM7_Electronigativity_ev 7.061

PM7_Back_Donation_Energy_ev -0.8515

PM7_Electrophilicity_ev 7.319101732237228

OPENEYE_Name diethyl-[2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]ethyl]ammonium

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)C(=O)NCC[NH+](CC)CC

Canonical_SMILES CCCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCC[NH+](CC)CC

InChI 1/C25H31N3O2/c1-4-17-30-20-13-11-19(12-14-20)24-18-22(21-9-7-8-10-23(21)27-24)25(29)26-15-16-28(5-2)6-3/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,29)/p+1/fC25H32N3O2/h26,28H/q+1

InChI_3D 1S/C25H31N3O2/c1-4-17-30-20-13-11-19(12-14-20)24-18-22(21-9-7-8-10-23(21)27-24)25(29)26-15-16-28(5-2)6-3/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,29)/p+1

AuxInfo 1/1/N:17,18,19,20,21,22,1,2,3,6,4,5,7,8,23,24,25,9,11,14,10,12,13,15,16,27,26,28,29,30/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9s11;s12;;;;s17;s18;s19;;s23;s20;s13d15;s16s23;s21s22s24;d16;s14s25;s1;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;s27;s28;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;6.0999,2.4927,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6361,6.3595,0;5.4448,-5.0212,0;3.4337,-7.01,0;7.6307,5.3595,0;4.4448,-5.0156,0;3.4392,-6.01,0;3.456,-3.0101,0;3.4504,-4.0101,0;7.6254,4.3596,0;2.6125,1.5125,0;3.4615,-2.0101,0;3.4448,-5.0101,0;1.7295,-2.0004,0;7.6201,3.3596,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;7.1361,6.3622,0;8.1361,6.3569,0;7.6387,6.8595,0;5.4476,-4.5212,0;5.442,-5.5212,0;5.9448,-5.024,0;2.9337,-7.0072,0;3.9337,-7.0128,0;3.4309,-7.51,0;8.1307,5.3569,0;7.1307,5.3622,0;4.442,-5.5156,0;4.4476,-4.5156,0;2.9393,-6.0073,0;3.9392,-6.0128,0;2.956,-3.0073,0;3.956,-3.0129,0;3.9504,-4.0129,0;2.9504,-4.0073,0;8.1254,4.3569,0;7.1254,4.3622,0;3.8959,-1.7625,0;2.9448,-5.0073,0;

Duplicates CHEMBL5189638_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p7.sdf

Formula	C₂₅H₃₂N₃O₂
MW	406.55
InChIKey	INROIHSMZRXPDJ-WOSVOGBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	3.736
PSA	55.66
MR	124.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.0438
PM7_Total_Energy_ev	-4645.2655
PM7_Electronic_Energy_ev	-40121.4647
PM7_Dipole_Debye	25.84358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.467
PM7_LUMO_Energy_ev	-3.655
PM7_COSMO_Area_square_ang	465.53
PM7_COSMO_Volue_cubic_ang	520.29
PM7_Electron_Affinity_ev	3.655
PM7_Ionization_Energy_ev	10.467
PM7_Energy_Gap_ev	6.812
PM7_Global_Hardness_ev	3.406
PM7_Global_Softness_ev	0.29359953024075164
PM7_Chemical_Potential_ev	-7.061
PM7_Electronigativity_ev	7.061
PM7_Back_Donation_Energy_ev	-0.8515
PM7_Electrophilicity_ev	7.319101732237228
OPENEYE_Name	diethyl-[2-[[2-(4-propoxyphenyl)quinoline-4-carbonyl]amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)C(=O)NCC[NH+](CC)CC
Canonical_SMILES	CCCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCC[NH+](CC)CC
InChI	1/C25H31N3O2/c1-4-17-30-20-13-11-19(12-14-20)24-18-22(21-9-7-8-10-23(21)27-24)25(29)26-15-16-28(5-2)6-3/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,29)/p+1/fC25H32N3O2/h26,28H/q+1
InChI_3D	1S/C25H31N3O2/c1-4-17-30-20-13-11-19(12-14-20)24-18-22(21-9-7-8-10-23(21)27-24)25(29)26-15-16-28(5-2)6-3/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,29)/p+1
AuxInfo	1/1/N:17,18,19,20,21,22,1,2,3,6,4,5,7,8,23,24,25,9,11,14,10,12,13,15,16,27,26,28,29,30/E:(2,3)(5,6)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s4d5;d9s10;d6s10;s7d8;s9s11;s12;;;;s17;s18;s19;;s23;s20;s13d15;s16s23;s21s22s24;d16;s14s25;s1;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;s27;s28;/rC:;0,1.0089,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;2.6039,-.5053,0;1.7414,1.0089,0;6.0999,2.4927,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.6361,6.3595,0;5.4448,-5.0212,0;3.4337,-7.01,0;7.6307,5.3595,0;4.4448,-5.0156,0;3.4392,-6.01,0;3.456,-3.0101,0;3.4504,-4.0101,0;7.6254,4.3596,0;2.6125,1.5125,0;3.4615,-2.0101,0;3.4448,-5.0101,0;1.7295,-2.0004,0;7.6201,3.3596,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;7.1361,6.3622,0;8.1361,6.3569,0;7.6387,6.8595,0;5.4476,-4.5212,0;5.442,-5.5212,0;5.9448,-5.024,0;2.9337,-7.0072,0;3.9337,-7.0128,0;3.4309,-7.51,0;8.1307,5.3569,0;7.1307,5.3622,0;4.442,-5.5156,0;4.4476,-4.5156,0;2.9393,-6.0073,0;3.9392,-6.0128,0;2.956,-3.0073,0;3.956,-3.0129,0;3.9504,-4.0129,0;2.9504,-4.0073,0;8.1254,4.3569,0;7.1254,4.3622,0;3.8959,-1.7625,0;2.9448,-5.0073,0;
Duplicates	CHEMBL5189638_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p7.sdf