CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186490_p7 (2528343)

Formula C₂₅H₃₂ClN₄O₃

MW 472.01

InChIKey GFBTVPLGXHSAAK-MRUDEMBLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.3877

PSA 69.82

MR 136.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.09052

PM7_Total_Energy_ev -5393.09669

PM7_Electronic_Energy_ev -52195.20579

PM7_Dipole_Debye 17.45539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 445

PM7_COSMO_Volue_cubic_ang 574.8

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 6.767

PM7_Global_Hardness_ev 3.3835

PM7_Global_Softness_ev 0.2955519432540269

PM7_Chemical_Potential_ev -7.4135

PM7_Electronigativity_ev 7.4135

PM7_Back_Donation_Energy_ev -0.845875

PM7_Electrophilicity_ev 8.121764777597162

OPENEYE_Name ~{N}-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-[(2~{S})-2-morpholin-4-ium-4-ylpropyl]benzimidazol-5-yl]acetamide

SMILES c1cc(c(cc1CCc2nc3cc(ccc3n2CC(C)[NH+]4CCOCC4)NC(=O)C)Cl)OC

Canonical_SMILES COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H]([NH+]1CCOCC1)C)ccc(c2)NC(=O)C

InChI 1/C25H31ClN4O3/c1-17(29-10-12-33-13-11-29)16-30-23-7-6-20(27-18(2)31)15-22(23)28-25(30)9-5-19-4-8-24(32-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3,(H,27,31)/p+1/fC25H32ClN4O3/h27,29H/q+1

InChI_3D 1S/C25H31ClN4O3/c1-17(29-10-12-33-13-11-29)16-30-23-7-6-20(27-18(2)31)15-22(23)28-25(30)9-5-19-4-8-24(32-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3,(H,27,31)/p+1/t17-/m0/s1

AuxInfo 1/1/N:20,19,21,1,22,3,2,4,23,15,16,17,18,5,6,24,25,14,7,10,12,8,9,11,13,33,29,26,28,27,30,32,31/E:(10,11)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s6;s2d8;s3d6;s4;s5d11;;;;;s15;s16;s14;;;s7;s13s22;;s20s24;s8d13;s9s13s24;s15s16s25;s10s14;d14;s17s18;s11s21;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s28;/rC:6.787,.3619,0;.868,.5079,0;;7.787,.3663,0;6.7897,-1.3732,0;.868,-1.5037,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;-.8639,-2.507,0;.6483,2.7152,0;2.1188,3.636,0;.1148,3.5672,0;1.5853,4.4879,0;-1.7292,-3.0082,0;4.2629,1.904,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;1.6476,2.7539,0;-.8653,-1.507,0;.0028,-3.0058,0;.5806,4.4578,0;9.2909,-.499,0;8.2962,-2.2429,0;6.5364,.7946,0;.868,1.0079,0;-.4337,.2487,0;8.0358,.8001,0;6.5391,-1.8058,0;.8677,-2.0037,0;.7536,2.2264,0;.1851,2.527,0;2.4904,3.9705,0;2.5125,3.3278,0;-.2558,3.2315,0;-.2807,3.8731,0;1.4828,4.9773,0;2.0491,4.6748,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;4.1084,1.4285,0;4.4175,2.3796,0;4.7385,1.7495,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4664,2.6886,0;-1.2987,-1.2576,0;1.5789,2.2587,0;

Duplicates CHEMBL5186490_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186490_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186490_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186490_p7.sdf

Formula	C₂₅H₃₂ClN₄O₃
MW	472.01
InChIKey	GFBTVPLGXHSAAK-MRUDEMBLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.3877
PSA	69.82
MR	136.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.09052
PM7_Total_Energy_ev	-5393.09669
PM7_Electronic_Energy_ev	-52195.20579
PM7_Dipole_Debye	17.45539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	445
PM7_COSMO_Volue_cubic_ang	574.8
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	6.767
PM7_Global_Hardness_ev	3.3835
PM7_Global_Softness_ev	0.2955519432540269
PM7_Chemical_Potential_ev	-7.4135
PM7_Electronigativity_ev	7.4135
PM7_Back_Donation_Energy_ev	-0.845875
PM7_Electrophilicity_ev	8.121764777597162
OPENEYE_Name	~{N}-[2-[2-(3-chloro-4-methoxy-phenyl)ethyl]-1-[(2~{S})-2-morpholin-4-ium-4-ylpropyl]benzimidazol-5-yl]acetamide
SMILES	c1cc(c(cc1CCc2nc3cc(ccc3n2CC(C)[NH+]4CCOCC4)NC(=O)C)Cl)OC
Canonical_SMILES	COc1ccc(cc1Cl)CCc1nc2c(n1C[C@@H]([NH+]1CCOCC1)C)ccc(c2)NC(=O)C
InChI	1/C25H31ClN4O3/c1-17(29-10-12-33-13-11-29)16-30-23-7-6-20(27-18(2)31)15-22(23)28-25(30)9-5-19-4-8-24(32-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3,(H,27,31)/p+1/fC25H32ClN4O3/h27,29H/q+1
InChI_3D	1S/C25H31ClN4O3/c1-17(29-10-12-33-13-11-29)16-30-23-7-6-20(27-18(2)31)15-22(23)28-25(30)9-5-19-4-8-24(32-3)21(26)14-19/h4,6-8,14-15,17H,5,9-13,16H2,1-3H3,(H,27,31)/p+1/t17-/m0/s1
AuxInfo	1/1/N:20,19,21,1,22,3,2,4,23,15,16,17,18,5,6,24,25,14,7,10,12,8,9,11,13,33,29,26,28,27,30,32,31/E:(10,11)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s6;s2d8;s3d6;s4;s5d11;;;;;s15;s16;s14;;;s7;s13s22;;s20s24;s8d13;s9s13s24;s15s16s25;s10s14;d14;s17s18;s11s21;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s28;/rC:6.787,.3619,0;.868,.5079,0;;7.787,.3663,0;6.7897,-1.3732,0;.868,-1.5037,0;6.2858,-.5034,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;8.291,-.5034,0;7.7948,-1.3776,0;3.2858,-.5036,0;-.8639,-2.507,0;.6483,2.7152,0;2.1188,3.636,0;.1148,3.5672,0;1.5853,4.4879,0;-1.7292,-3.0082,0;4.2629,1.904,0;9.7871,.3693,0;5.2858,-.5035,0;4.2858,-.5035,0;3.0029,1.262,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;1.6476,2.7539,0;-.8653,-1.507,0;.0028,-3.0058,0;.5806,4.4578,0;9.2909,-.499,0;8.2962,-2.2429,0;6.5364,.7946,0;.868,1.0079,0;-.4337,.2487,0;8.0358,.8001,0;6.5391,-1.8058,0;.8677,-2.0037,0;.7536,2.2264,0;.1851,2.527,0;2.4904,3.9705,0;2.5125,3.3278,0;-.2558,3.2315,0;-.2807,3.8731,0;1.4828,4.9773,0;2.0491,4.6748,0;-1.4786,-3.4409,0;-1.9799,-2.5756,0;-2.1619,-3.2588,0;4.1084,1.4285,0;4.4175,2.3796,0;4.7385,1.7495,0;9.353,.6173,0;10.2212,.1212,0;10.0351,.8034,0;5.2858,-1.0035,0;5.2858,-.0035,0;4.2858,-.0035,0;4.2858,-1.0035,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4664,2.6886,0;-1.2987,-1.2576,0;1.5789,2.2587,0;
Duplicates	CHEMBL5186490_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186490_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186490_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186490_p7.sdf