CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102094_p0 (2257)

Formula C₃₀H₃₅N₃O₆

MW 533.62

InChIKey SQUAWXSZLYOGES-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.93

logP 4.468

PSA 100.57

MR 156.913

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.70815

PM7_Total_Energy_ev -6486.3778

PM7_Electronic_Energy_ev -59334.67677

PM7_Dipole_Debye 3.17779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 562.09

PM7_COSMO_Volue_cubic_ang 650.52

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.347428272621959

OPENEYE_Name 4-[2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]benzoyl]amino]phenoxy]butanoic acid

SMILES c1ccc(c(c1)N2CCN(CC2)CCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O

InChI 1/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)/f/h31,34H

InChI_3D 1S/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)

AuxInfo 1/1/N:25,2,1,4,3,27,8,7,10,9,26,5,6,11,12,23,24,21,22,28,29,30,13,16,15,14,18,17,20,19,33,32,31,35,36,34,37,38,39/E:(12,13)(14,15)(16,17)(18,19)(34,35)/F:25,2,1,4,3,27,8,7,10,9,26,5,6,11,12,23,24,21,22,28,29,30,13,16,15,14,18,17,20,19,33,32,31,36,35,34,37,38,39/E:(12,13)(14,15)(16,17)(18,19)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s27;s28;s14s21s22;s23s24s28;s15s19;d19;d20;s20;s17s25;s16s30;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s36;/rC:1.7395,-2.9977,0;6.0696,9.5231,0;.8763,-3.5027,0;6.9386,9.0281,0;3.4774,5.0178,0;2.6099,6.5203,0;1.7394,-1.9976,0;5.2036,9.023,0;.0043,-3.0027,0;6.9415,8.0229,0;2.6069,4.5152,0;1.7394,6.0177,0;3.4745,6.0178,0;.8674,-1.4976,0;5.2065,8.0178,0;1.7334,5.0126,0;-.0046,-1.9976,0;6.0755,7.5127,0;4.3405,6.5178,0;9.5485,4.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,5.0203,0;7.8135,5.5178,0;.8674,2.5126,0;6.946,6.0152,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,7.5178,0;5.2065,6.0178,0;9.5514,3.5229,0;10.413,5.0254,0;-.8721,-1.5002,0;.8674,4.5126,0;6.0785,6.5127,0;2.1732,-3.2464,0;6.0681,10.0231,0;.8785,-4.0027,0;7.3705,9.28,0;3.9108,4.7684,0;2.6106,7.0203,0;2.172,-1.747,0;4.7702,9.2723,0;-.4272,-3.2553,0;7.376,7.7755,0;2.6083,4.0152,0;1.3071,6.269,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;8.4323,4.5866,0;8.9297,5.4541,0;7.5648,5.084,0;8.0622,5.9515,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,5.5815,0;7.1947,6.449,0;.3674,3.5126,0;1.3674,3.5126,0;3.9075,7.7678,0;10.8468,4.7767,0;

Duplicates CHEMBL102094_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p0.sdf

Formula	C₃₀H₃₅N₃O₆
MW	533.62
InChIKey	SQUAWXSZLYOGES-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.93
logP	4.468
PSA	100.57
MR	156.913
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.70815
PM7_Total_Energy_ev	-6486.3778
PM7_Electronic_Energy_ev	-59334.67677
PM7_Dipole_Debye	3.17779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	562.09
PM7_COSMO_Volue_cubic_ang	650.52
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.347428272621959
OPENEYE_Name	4-[2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]benzoyl]amino]phenoxy]butanoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)CCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O
InChI	1/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)/f/h31,34H
InChI_3D	1S/C30H35N3O6/c1-37-28-10-5-3-8-26(28)33-18-16-32(17-19-33)20-22-38-24-14-12-23(13-15-24)30(36)31-25-7-2-4-9-27(25)39-21-6-11-29(34)35/h2-5,7-10,12-15H,6,11,16-22H2,1H3,(H,31,36)(H,34,35)
AuxInfo	1/1/N:25,2,1,4,3,27,8,7,10,9,26,5,6,11,12,23,24,21,22,28,29,30,13,16,15,14,18,17,20,19,33,32,31,35,36,34,37,38,39/E:(12,13)(14,15)(16,17)(18,19)(34,35)/F:25,2,1,4,3,27,8,7,10,9,26,5,6,11,12,23,24,21,22,28,29,30,13,16,15,14,18,17,20,19,33,32,31,36,35,34,37,38,39/E:(12,13)(14,15)(16,17)(18,19)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s27;s28;s14s21s22;s23s24s28;s15s19;d19;d20;s20;s17s25;s16s30;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s36;/rC:1.7395,-2.9977,0;6.0696,9.5231,0;.8763,-3.5027,0;6.9386,9.0281,0;3.4774,5.0178,0;2.6099,6.5203,0;1.7394,-1.9976,0;5.2036,9.023,0;.0043,-3.0027,0;6.9415,8.0229,0;2.6069,4.5152,0;1.7394,6.0177,0;3.4745,6.0178,0;.8674,-1.4976,0;5.2065,8.0178,0;1.7334,5.0126,0;-.0046,-1.9976,0;6.0755,7.5127,0;4.3405,6.5178,0;9.5485,4.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,5.0203,0;7.8135,5.5178,0;.8674,2.5126,0;6.946,6.0152,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,7.5178,0;5.2065,6.0178,0;9.5514,3.5229,0;10.413,5.0254,0;-.8721,-1.5002,0;.8674,4.5126,0;6.0785,6.5127,0;2.1732,-3.2464,0;6.0681,10.0231,0;.8785,-4.0027,0;7.3705,9.28,0;3.9108,4.7684,0;2.6106,7.0203,0;2.172,-1.747,0;4.7702,9.2723,0;-.4272,-3.2553,0;7.376,7.7755,0;2.6083,4.0152,0;1.3071,6.269,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;8.4323,4.5866,0;8.9297,5.4541,0;7.5648,5.084,0;8.0622,5.9515,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,5.5815,0;7.1947,6.449,0;.3674,3.5126,0;1.3674,3.5126,0;3.9075,7.7678,0;10.8468,4.7767,0;
Duplicates	CHEMBL102094_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102094_p0.sdf