CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186405 (2528257)

Formula C₂₆H₂₇N₃O₅

MW 461.52

InChIKey AGWDFLFPULGOOR-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.1839

PSA 91.34

MR 137.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.59429

PM7_Total_Energy_ev -5591.7268

PM7_Electronic_Energy_ev -47606.40123

PM7_Dipole_Debye 1.01656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.886

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 471.43

PM7_COSMO_Volue_cubic_ang 538.71

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 7.886

PM7_Energy_Gap_ev 7.099

PM7_Global_Hardness_ev 3.5495

PM7_Global_Softness_ev 0.2817298211015636

PM7_Chemical_Potential_ev -4.3365

PM7_Electronigativity_ev 4.3365

PM7_Back_Donation_Energy_ev -0.887375

PM7_Electrophilicity_ev 2.648997358782927

OPENEYE_Name 2-[(4-methoxybenzoyl)amino]-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid

SMILES c1ccc(c(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccc1OC

InChI 1/C26H27N3O5/c1-33-20-10-7-18(8-11-20)25(30)27-22-12-9-19(17-21(22)26(31)32)28-13-15-29(16-14-28)23-5-3-4-6-24(23)34-2/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,31,32)/f/h27,31H

InChI_3D 1S/C26H27N3O5/c1-33-20-10-7-18(8-11-20)25(30)27-22-12-9-19(17-21(22)26(31)32)28-13-15-29(16-14-28)23-5-3-4-6-24(23)34-2/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,31,32)

AuxInfo 1/1/N:25,26,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,29,27,28,30,31,32,33,34/E:(7,8)(10,11)(13,14)(15,16)(31,32)/F:25,26,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,29,27,28,30,32,31,33,34/E:(7,8)(10,11)(13,14)(15,16)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s11;s6d11;d5;s7d13;s9d10;d8s15;s12;s13;;;s21;s22;;;s14s21s22;s15s23s24;s16s19;d19;d20;s20;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s32;/rC:1.7395,4.0127,0;.8763,4.5177,0;.8659,-6.5055,0;2.6009,-6.5055,0;1.7394,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.0043,4.0177,0;.8659,-7.5107,0;2.6009,-7.5107,0;-.0001,-1.9951,0;1.7334,-6.008,0;-.0001,-3.0003,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7334,-8.0184,0;-.0046,3.0126,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-9.5184,0;-1.7366,3.0177,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;1.7334,-9.0184,0;-.8721,2.5152,0;2.1732,4.2614,0;.8785,5.0177,0;.4333,-6.2549,0;3.0336,-6.2549,0;2.172,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;-.4272,4.2703,0;.4322,-7.7594,0;3.0347,-7.7594,0;-.4328,-1.7445,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;-1.4853,3.45,0;-1.9879,2.5854,0;-2.1689,3.269,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5186405

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186405.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186405.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186405.sdf

Formula	C₂₆H₂₇N₃O₅
MW	461.52
InChIKey	AGWDFLFPULGOOR-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.1839
PSA	91.34
MR	137.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.59429
PM7_Total_Energy_ev	-5591.7268
PM7_Electronic_Energy_ev	-47606.40123
PM7_Dipole_Debye	1.01656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.886
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	471.43
PM7_COSMO_Volue_cubic_ang	538.71
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	7.886
PM7_Energy_Gap_ev	7.099
PM7_Global_Hardness_ev	3.5495
PM7_Global_Softness_ev	0.2817298211015636
PM7_Chemical_Potential_ev	-4.3365
PM7_Electronigativity_ev	4.3365
PM7_Back_Donation_Energy_ev	-0.887375
PM7_Electrophilicity_ev	2.648997358782927
OPENEYE_Name	2-[(4-methoxybenzoyl)amino]-5-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccc1OC
InChI	1/C26H27N3O5/c1-33-20-10-7-18(8-11-20)25(30)27-22-12-9-19(17-21(22)26(31)32)28-13-15-29(16-14-28)23-5-3-4-6-24(23)34-2/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,31,32)/f/h27,31H
InChI_3D	1S/C26H27N3O5/c1-33-20-10-7-18(8-11-20)25(30)27-22-12-9-19(17-21(22)26(31)32)28-13-15-29(16-14-28)23-5-3-4-6-24(23)34-2/h3-12,17H,13-16H2,1-2H3,(H,27,30)(H,31,32)
AuxInfo	1/1/N:25,26,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,29,27,28,30,31,32,33,34/E:(7,8)(10,11)(13,14)(15,16)(31,32)/F:25,26,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,29,27,28,30,32,31,33,34/E:(7,8)(10,11)(13,14)(15,16)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s11;s6d11;d5;s7d13;s9d10;d8s15;s12;s13;;;s21;s22;;;s14s21s22;s15s23s24;s16s19;d19;d20;s20;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s29;s32;/rC:1.7395,4.0127,0;.8763,4.5177,0;.8659,-6.5055,0;2.6009,-6.5055,0;1.7394,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.0043,4.0177,0;.8659,-7.5107,0;2.6009,-7.5107,0;-.0001,-1.9951,0;1.7334,-6.008,0;-.0001,-3.0003,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7334,-8.0184,0;-.0046,3.0126,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-9.5184,0;-1.7366,3.0177,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;2.5994,-4.508,0;-1.7321,-2.9952,0;-.8705,-4.4977,0;1.7334,-9.0184,0;-.8721,2.5152,0;2.1732,4.2614,0;.8785,5.0177,0;.4333,-6.2549,0;3.0336,-6.2549,0;2.172,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;-.4272,4.2703,0;.4322,-7.7594,0;3.0347,-7.7594,0;-.4328,-1.7445,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;-1.4853,3.45,0;-1.9879,2.5854,0;-2.1689,3.269,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5186405
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186405.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186405.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186405.sdf