CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190721 (2532974)

Formula C₂₆H₂₇N₃O₄

MW 445.52

InChIKey UNZHTFGKWHGYBT-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.4837

PSA 82.11

MR 135.572

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.19013

PM7_Total_Energy_ev -5297.15693

PM7_Electronic_Energy_ev -44459.30402

PM7_Dipole_Debye 1.72749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 468.33

PM7_COSMO_Volue_cubic_ang 525.59

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -4.3635

PM7_Electronigativity_ev 4.3635

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 2.679821569317382

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

SMILES c1cc(cc(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1cccc(c1)C

InChI 1/C26H27N3O4/c1-18-4-3-5-20(16-18)28-12-14-29(15-13-28)21-8-11-24(23(17-21)26(31)32)27-25(30)19-6-9-22(33-2)10-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32)/f/h27,31H

InChI_3D 1S/C26H27N3O4/c1-18-4-3-5-20(16-18)28-12-14-29(15-13-28)21-8-11-24(23(17-21)26(31)32)27-25(30)19-6-9-22(33-2)10-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32)

AuxInfo 1/1/N:25,26,1,4,5,2,3,6,8,9,7,23,24,21,22,11,10,14,12,16,15,18,13,17,19,20,29,28,27,30,31,32,33/E:(6,7)(9,10)(12,13)(14,15)(31,32)/F:25,26,1,4,5,2,3,6,8,9,7,23,24,21,22,11,10,14,12,16,15,18,13,17,19,20,29,28,27,30,32,31,33/E:(6,7)(9,10)(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d6;d2;s3;;;s2d3;s10;s4d11;s6d10;d5s11;s7d13;s8d9;s12;s13;;;s21;s22;s14;;s15s21s22;s16s23s24;s17s19;d19;d20;s20;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:1.7349,4.0255,0;.8659,-6.5055,0;2.6009,-6.5055,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8659,-7.5107,0;2.6009,-7.5107,0;-.0001,-1.9951,0;-.0001,3.0203,0;1.7334,-6.008,0;-.0001,-3.0003,0;-.0001,4.0255,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7334,-8.0184,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8654,4.5268,0;.8674,-9.5184,0;.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;2.1676,4.2761,0;.4333,-6.2549,0;3.0336,-6.2549,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4322,-7.7594,0;3.0347,-7.7594,0;-.4328,-1.7445,0;-.4338,2.7716,0;-.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;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5190721

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190721.sdf

Formula	C₂₆H₂₇N₃O₄
MW	445.52
InChIKey	UNZHTFGKWHGYBT-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.4837
PSA	82.11
MR	135.572
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.19013
PM7_Total_Energy_ev	-5297.15693
PM7_Electronic_Energy_ev	-44459.30402
PM7_Dipole_Debye	1.72749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	468.33
PM7_COSMO_Volue_cubic_ang	525.59
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-4.3635
PM7_Electronigativity_ev	4.3635
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	2.679821569317382
OPENEYE_Name	2-[(4-methoxybenzoyl)amino]-5-[4-(m-tolyl)piperazin-1-yl]benzoic acid
SMILES	c1cc(cc(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1cccc(c1)C
InChI	1/C26H27N3O4/c1-18-4-3-5-20(16-18)28-12-14-29(15-13-28)21-8-11-24(23(17-21)26(31)32)27-25(30)19-6-9-22(33-2)10-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32)/f/h27,31H
InChI_3D	1S/C26H27N3O4/c1-18-4-3-5-20(16-18)28-12-14-29(15-13-28)21-8-11-24(23(17-21)26(31)32)27-25(30)19-6-9-22(33-2)10-7-19/h3-11,16-17H,12-15H2,1-2H3,(H,27,30)(H,31,32)
AuxInfo	1/1/N:25,26,1,4,5,2,3,6,8,9,7,23,24,21,22,11,10,14,12,16,15,18,13,17,19,20,29,28,27,30,31,32,33/E:(6,7)(9,10)(12,13)(14,15)(31,32)/F:25,26,1,4,5,2,3,6,8,9,7,23,24,21,22,11,10,14,12,16,15,18,13,17,19,20,29,28,27,30,32,31,33/E:(6,7)(9,10)(12,13)(14,15)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;;d6;d2;s3;;;s2d3;s10;s4d11;s6d10;d5s11;s7d13;s8d9;s12;s13;;;s21;s22;s14;;s15s21s22;s16s23s24;s17s19;d19;d20;s20;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:1.7349,4.0255,0;.8659,-6.5055,0;2.6009,-6.5055,0;.8674,4.523,0;1.7349,3.0203,0;1.7349,-1.9951,0;1.7349,-3.0003,0;.8659,-7.5107,0;2.6009,-7.5107,0;-.0001,-1.9951,0;-.0001,3.0203,0;1.7334,-6.008,0;-.0001,-3.0003,0;-.0001,4.0255,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7334,-8.0184,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.8654,4.5268,0;.8674,-9.5184,0;.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;2.1676,4.2761,0;.4333,-6.2549,0;3.0336,-6.2549,0;.8674,5.023,0;2.1686,2.7716,0;2.1675,-1.7445,0;2.1686,-3.249,0;.4322,-7.7594,0;3.0347,-7.7594,0;-.4328,-1.7445,0;-.4338,2.7716,0;-.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;-.6148,4.9594,0;-1.116,4.0941,0;-1.298,4.7774,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5190721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190721.sdf