CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189638_p0 (2531730)

Formula C₂₅H₃₁N₃O₂

MW 405.54

InChIKey INROIHSMZRXPDJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 5.1531

PSA 54.46

MR 123.212

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.77538

PM7_Total_Energy_ev -4637.80022

PM7_Electronic_Energy_ev -39462.75482

PM7_Dipole_Debye 1.94247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 467.78

PM7_COSMO_Volue_cubic_ang 516.3

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.521

PM7_Global_Hardness_ev 3.7605

PM7_Global_Softness_ev 0.26592208482914503

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.940125

PM7_Electrophilicity_ev 3.3660407193192396

OPENEYE_Name ~{N}-[2-(diethylamino)ethyl]-2-(4-propoxyphenyl)quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)C(=O)NCCN(CC)CC

Canonical_SMILES CCCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCN(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)/f/h26H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5941,-2.2553,0;7.6361,6.3595,0;-.029,-6.7407,0;3.4351,-6.76,0;7.6307,5.3595,0;.8398,-6.2456,0;2.5718,-6.2552,0;1.7198,-3.7504,0;1.7142,-4.7504,0;7.6254,4.3596,0;2.6125,1.5125,0;1.7253,-2.7504,0;1.7086,-5.7504,0;3.4574,-2.7601,0;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;-.2766,-6.3063,0;.2186,-7.1751,0;-.4634,-6.9883,0;3.1827,-7.1916,0;3.6875,-6.3284,0;3.8667,-7.0124,0;8.1307,5.3569,0;7.1307,5.3622,0;1.0874,-6.68,0;.5922,-5.8112,0;2.8243,-5.8236,0;2.3194,-6.6868,0;2.2198,-3.7532,0;1.2198,-3.7476,0;1.2142,-4.7476,0;2.2142,-4.7532,0;8.1254,4.3569,0;7.1254,4.3622,0;1.2937,-2.498,0;

Duplicates CHEMBL5189638_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p0.sdf

Formula	C₂₅H₃₁N₃O₂
MW	405.54
InChIKey	INROIHSMZRXPDJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	5.1531
PSA	54.46
MR	123.212
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.77538
PM7_Total_Energy_ev	-4637.80022
PM7_Electronic_Energy_ev	-39462.75482
PM7_Dipole_Debye	1.94247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	467.78
PM7_COSMO_Volue_cubic_ang	516.3
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.521
PM7_Global_Hardness_ev	3.7605
PM7_Global_Softness_ev	0.26592208482914503
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.940125
PM7_Electrophilicity_ev	3.3660407193192396
OPENEYE_Name	~{N}-[2-(diethylamino)ethyl]-2-(4-propoxyphenyl)quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OCCC)C(=O)NCCN(CC)CC
Canonical_SMILES	CCCOc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCCN(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)/f/h26H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.5941,-2.2553,0;7.6361,6.3595,0;-.029,-6.7407,0;3.4351,-6.76,0;7.6307,5.3595,0;.8398,-6.2456,0;2.5718,-6.2552,0;1.7198,-3.7504,0;1.7142,-4.7504,0;7.6254,4.3596,0;2.6125,1.5125,0;1.7253,-2.7504,0;1.7086,-5.7504,0;3.4574,-2.7601,0;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;-.2766,-6.3063,0;.2186,-7.1751,0;-.4634,-6.9883,0;3.1827,-7.1916,0;3.6875,-6.3284,0;3.8667,-7.0124,0;8.1307,5.3569,0;7.1307,5.3622,0;1.0874,-6.68,0;.5922,-5.8112,0;2.8243,-5.8236,0;2.3194,-6.6868,0;2.2198,-3.7532,0;1.2198,-3.7476,0;1.2142,-4.7476,0;2.2142,-4.7532,0;8.1254,4.3569,0;7.1254,4.3622,0;1.2937,-2.498,0;
Duplicates	CHEMBL5189638_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189638_p0.sdf