CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186864 (2528737)

Formula C₂₇H₂₉N₃O₅

MW 475.54

InChIKey NUPJMLAQWZNWQU-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 3

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 3.51

logP 4.574

PSA 91.34

MR 141.905

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.03852

PM7_Total_Energy_ev -5741.77028

PM7_Electronic_Energy_ev -50105.27255

PM7_Dipole_Debye 2.87683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.877

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 489.64

PM7_COSMO_Volue_cubic_ang 559.71

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 7.877

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -4.332

PM7_Electronigativity_ev 4.332

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 2.6468581100141044

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

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

Canonical_SMILES CCOc1ccccc1N1CCN(CC1)c1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1)OC

InChI 1/C27H29N3O5/c1-3-35-25-7-5-4-6-24(25)30-16-14-29(15-17-30)20-10-13-23(22(18-20)27(32)33)28-26(31)19-8-11-21(34-2)12-9-19/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)(H,32,33)/f/h28,32H

InChI_3D 1S/C27H29N3O5/c1-3-35-25-7-5-4-6-24(25)30-16-14-29(15-17-30)20-10-13-23(22(18-20)27(32)33)28-26(31)19-8-11-21(34-2)12-9-19/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)(H,32,33)

AuxInfo 1/1/N:25,26,27,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,30,28,29,31,32,33,34,35/E:(8,9)(11,12)(14,15)(16,17)(32,33)/F:25,26,27,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,30,28,29,31,33,32,34,35/E:(8,9)(11,12)(14,15)(16,17)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s11;s6d11;d5;s7d13;s9d10;d8s15;s12;s13;;;s21;s22;;;s25;s14s21s22;s15s23s24;s16s19;d19;d20;s20;s17s26;s18s27;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;s27;s27;s30;s33;/rC:-.0047,4.0127,0;.8585,4.5177,0;.8659,-6.5055,0;2.6009,-6.5055,0;-.0046,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;1.7305,4.0177,0;.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;1.7394,3.0126,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3359,3.5203,0;.8674,-9.5184,0;3.4714,3.0177,0;.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;2.6069,2.5152,0;-.4384,4.2614,0;.8563,5.0177,0;.4333,-6.2549,0;3.0336,-6.2549,0;-.4372,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;2.162,4.2703,0;.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;4.0847,3.9525,0;4.5872,3.088,0;4.7682,3.7715,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;3.7227,2.5854,0;3.2201,3.45,0;.4344,-4.758,0;-1.3043,-4.7465,0;

Duplicates CHEMBL5186864

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186864.sdf

Formula	C₂₇H₂₉N₃O₅
MW	475.54
InChIKey	NUPJMLAQWZNWQU-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	3
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	3.51
logP	4.574
PSA	91.34
MR	141.905
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.03852
PM7_Total_Energy_ev	-5741.77028
PM7_Electronic_Energy_ev	-50105.27255
PM7_Dipole_Debye	2.87683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.877
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	489.64
PM7_COSMO_Volue_cubic_ang	559.71
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	7.877
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-4.332
PM7_Electronigativity_ev	4.332
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	2.6468581100141044
OPENEYE_Name	5-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)c3ccc(c(c3)C(=O)O)NC(=O)c4ccc(cc4)OC)OCC
Canonical_SMILES	CCOc1ccccc1N1CCN(CC1)c1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1)OC
InChI	1/C27H29N3O5/c1-3-35-25-7-5-4-6-24(25)30-16-14-29(15-17-30)20-10-13-23(22(18-20)27(32)33)28-26(31)19-8-11-21(34-2)12-9-19/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)(H,32,33)/f/h28,32H
InChI_3D	1S/C27H29N3O5/c1-3-35-25-7-5-4-6-24(25)30-16-14-29(15-17-30)20-10-13-23(22(18-20)27(32)33)28-26(31)19-8-11-21(34-2)12-9-19/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)(H,32,33)
AuxInfo	1/1/N:25,26,27,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,30,28,29,31,32,33,34,35/E:(8,9)(11,12)(14,15)(16,17)(32,33)/F:25,26,27,1,2,5,8,3,4,6,9,10,7,21,22,23,24,11,12,14,17,13,16,15,18,19,20,30,28,29,31,33,32,34,35/E:(8,9)(11,12)(14,15)(16,17)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;s2;d3;s4;;s3d4;s11;s6d11;d5;s7d13;s9d10;d8s15;s12;s13;;;s21;s22;;;s25;s14s21s22;s15s23s24;s16s19;d19;d20;s20;s17s26;s18s27;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;s27;s27;s30;s33;/rC:-.0047,4.0127,0;.8585,4.5177,0;.8659,-6.5055,0;2.6009,-6.5055,0;-.0046,3.0126,0;1.7349,-1.9951,0;1.7349,-3.0003,0;1.7305,4.0177,0;.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;1.7394,3.0126,0;1.7334,-5.008,0;-.8676,-3.4977,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.3359,3.5203,0;.8674,-9.5184,0;3.4714,3.0177,0;.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;2.6069,2.5152,0;-.4384,4.2614,0;.8563,5.0177,0;.4333,-6.2549,0;3.0336,-6.2549,0;-.4372,2.762,0;2.1675,-1.7445,0;2.1686,-3.249,0;2.162,4.2703,0;.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;4.0847,3.9525,0;4.5872,3.088,0;4.7682,3.7715,0;.6174,-9.0854,0;1.1174,-9.9514,0;.4344,-9.7684,0;3.7227,2.5854,0;3.2201,3.45,0;.4344,-4.758,0;-1.3043,-4.7465,0;
Duplicates	CHEMBL5186864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186864.sdf