CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185052 (2526810)

Formula C₂₆H₂₆ClN₃O₃

MW 463.96

InChIKey KOXDFCPIWSEBSR-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.0574

PSA 72.88

MR 138.675

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.68599

PM7_Total_Energy_ev -5255.73924

PM7_Electronic_Energy_ev -45356.93547

PM7_Dipole_Debye 4.20634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.811

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 466.83

PM7_COSMO_Volue_cubic_ang 543.35

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 7.811

PM7_Energy_Gap_ev 7.117

PM7_Global_Hardness_ev 3.5585

PM7_Global_Softness_ev 0.2810172825628776

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -0.889625

PM7_Electrophilicity_ev 2.540924019952227

OPENEYE_Name 5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(p-tolyl)acetyl]amino]benzoic acid

SMILES c1ccc(c(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)Cc4ccc(cc4)C)Cl

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccc1Cl)Cc1ccc(cc1)C

InChI 1/C26H26ClN3O3/c1-18-6-8-19(9-7-18)16-25(31)28-23-11-10-20(17-21(23)26(32)33)29-12-14-30(15-13-29)24-5-3-2-4-22(24)27/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C26H26ClN3O3/c1-18-6-8-19(9-7-18)16-25(31)28-23-11-10-20(17-21(23)26(32)33)29-12-14-30(15-13-29)24-5-3-2-4-22(24)27/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)

AuxInfo 1/1/N:25,2,1,10,7,3,4,5,6,8,9,21,22,23,24,26,11,13,14,15,12,18,17,16,20,19,33,29,27,28,31,30,32/E:(6,7)(8,9)(12,13)(14,15)(32,33)/F:25,2,1,10,7,3,4,5,6,8,9,21,22,23,24,26,11,13,14,15,12,18,17,16,20,19,33,29,27,28,31,32,30/E:(6,7)(8,9)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s2;;s11;s3d4;s5d6;s8d11;d7;s9d12;d10s16;s12;;;;s21;s22;s13;s14s20;s15s21s22;s16s23s24;s17s20;d19;d20;s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s29;s32;/rC:-.0047,4.0127,0;.8585,4.5177,0;.8659,-8.5209,0;2.6009,-8.5209,0;.8659,-7.5157,0;2.6009,-7.5157,0;-.0046,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;1.7305,4.0177,0;-.0001,-1.9951,0;-.0001,-3.0003,0;1.7334,-9.0184,0;1.7334,-7.008,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7394,3.0126,0;-.8676,-3.4977,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-10.0184,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-1.7321,-2.9952,0;2.5994,-4.508,0;-.8705,-4.4977,0;2.6069,2.5152,0;-.4384,4.2614,0;.8563,5.0177,0;.4333,-8.7715,0;3.0336,-8.7715,0;.4322,-7.267,0;3.0347,-7.267,0;-.4372,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;2.162,4.2703,0;-.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;1.2334,-10.0184,0;2.2334,-10.0184,0;1.7334,-10.5184,0;1.2334,-6.008,0;2.2334,-6.008,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5185052

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185052.sdf

Formula	C₂₆H₂₆ClN₃O₃
MW	463.96
InChIKey	KOXDFCPIWSEBSR-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.0574
PSA	72.88
MR	138.675
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.68599
PM7_Total_Energy_ev	-5255.73924
PM7_Electronic_Energy_ev	-45356.93547
PM7_Dipole_Debye	4.20634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.811
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	466.83
PM7_COSMO_Volue_cubic_ang	543.35
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	7.811
PM7_Energy_Gap_ev	7.117
PM7_Global_Hardness_ev	3.5585
PM7_Global_Softness_ev	0.2810172825628776
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-0.889625
PM7_Electrophilicity_ev	2.540924019952227
OPENEYE_Name	5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[[2-(p-tolyl)acetyl]amino]benzoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)Cc4ccc(cc4)C)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)O)N1CCN(CC1)c1ccccc1Cl)Cc1ccc(cc1)C
InChI	1/C26H26ClN3O3/c1-18-6-8-19(9-7-18)16-25(31)28-23-11-10-20(17-21(23)26(32)33)29-12-14-30(15-13-29)24-5-3-2-4-22(24)27/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C26H26ClN3O3/c1-18-6-8-19(9-7-18)16-25(31)28-23-11-10-20(17-21(23)26(32)33)29-12-14-30(15-13-29)24-5-3-2-4-22(24)27/h2-11,17H,12-16H2,1H3,(H,28,31)(H,32,33)
AuxInfo	1/1/N:25,2,1,10,7,3,4,5,6,8,9,21,22,23,24,26,11,13,14,15,12,18,17,16,20,19,33,29,27,28,31,30,32/E:(6,7)(8,9)(12,13)(14,15)(32,33)/F:25,2,1,10,7,3,4,5,6,8,9,21,22,23,24,26,11,13,14,15,12,18,17,16,20,19,33,29,27,28,31,32,30/E:(6,7)(8,9)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;d8;s2;;s11;s3d4;s5d6;s8d11;d7;s9d12;d10s16;s12;;;;s21;s22;s13;s14s20;s15s21s22;s16s23s24;s17s20;d19;d20;s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s29;s32;/rC:-.0047,4.0127,0;.8585,4.5177,0;.8659,-8.5209,0;2.6009,-8.5209,0;.8659,-7.5157,0;2.6009,-7.5157,0;-.0046,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;1.7305,4.0177,0;-.0001,-1.9951,0;-.0001,-3.0003,0;1.7334,-9.0184,0;1.7334,-7.008,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-3.508,0;1.7394,3.0126,0;-.8676,-3.4977,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-10.0184,0;1.7334,-6.008,0;.8674,-.4976,0;.8674,1.5126,0;.8674,-4.508,0;-1.7321,-2.9952,0;2.5994,-4.508,0;-.8705,-4.4977,0;2.6069,2.5152,0;-.4384,4.2614,0;.8563,5.0177,0;.4333,-8.7715,0;3.0336,-8.7715,0;.4322,-7.267,0;3.0347,-7.267,0;-.4372,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;2.162,4.2703,0;-.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;1.2334,-10.0184,0;2.2334,-10.0184,0;1.7334,-10.5184,0;1.2334,-6.008,0;2.2334,-6.008,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5185052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185052.sdf