CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101778_p0 (1911)

Formula C₃₄H₄₃N₃O₆

MW 589.73

InChIKey OONATLPUZFLUCK-IPBZMTRXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 19

Unbranched_Chain 7

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 4.9

logP 6.0284

PSA 100.57

MR 176.141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.24889

PM7_Total_Energy_ev -7086.20986

PM7_Electronic_Energy_ev -67326.96149

PM7_Dipole_Debye 5.75629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.073

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 635.96

PM7_COSMO_Volue_cubic_ang 746.14

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.073

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -4.2005

PM7_Electronigativity_ev 4.2005

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 2.2781407682375727

OPENEYE_Name 4-[2-[[4-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexoxy]benzoyl]amino]phenoxy]butanoic acid

SMILES c1ccc(c(c1)N2CCN(CC2)CCCCCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCCCCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O

InChI 1/C34H43N3O6/c1-41-32-14-7-5-12-30(32)37-23-21-36(22-24-37)20-8-2-3-9-25-42-28-18-16-27(17-19-28)34(40)35-29-11-4-6-13-31(29)43-26-10-15-33(38)39/h4-7,11-14,16-19H,2-3,8-10,15,20-26H2,1H3,(H,35,40)(H,38,39)/f/h35,38H

InChI_3D 1S/C34H43N3O6/c1-41-32-14-7-5-12-30(32)37-23-21-36(22-24-37)20-8-2-3-9-25-42-28-18-16-27(17-19-28)34(40)35-29-11-4-6-13-31(29)43-26-10-15-33(38)39/h4-7,11-14,16-19H,2-3,8-10,15,20-26H2,1H3,(H,35,40)(H,38,39)

AuxInfo 1/1/N:25,28,29,2,1,4,3,30,31,27,8,7,10,9,26,5,6,11,12,32,23,24,21,22,34,33,13,16,15,14,18,17,20,19,37,36,35,39,40,38,41,42,43/E:(16,17)(18,19)(21,22)(23,24)(38,39)/F:25,28,29,2,1,4,3,30,31,27,8,7,10,9,26,5,6,11,12,32,23,24,21,22,34,33,13,16,15,14,18,17,20,19,37,36,35,40,39,38,41,42,43/E:(16,17)(18,19)(21,22)(23,24)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s28;s29;s30;s27;s31;s14s21s22;s23s24s32;s15s19;d19;d20;s20;s17s25;s16s34;s18s33;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;s31;s31;s32;s32;s33;s33;s34;s34;s37;s40;/rC:1.7395,-2.9977,0;6.0696,13.5231,0;.8763,-3.5027,0;6.9386,13.0281,0;3.4774,9.0178,0;2.6099,10.5203,0;1.7394,-1.9976,0;5.2036,13.023,0;.0043,-3.0027,0;6.9415,12.0229,0;2.6069,8.5152,0;1.7394,10.0177,0;3.4745,10.0178,0;.8674,-1.4976,0;5.2065,12.0178,0;1.7334,9.0126,0;-.0046,-1.9976,0;6.0755,11.5127,0;4.3405,10.5178,0;9.5485,8.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,9.0203,0;7.8135,9.5178,0;.8674,4.5126,0;.8674,5.5126,0;.8674,3.5126,0;.8674,6.5126,0;.8674,2.5126,0;6.946,10.0152,0;.8674,7.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,11.5178,0;5.2065,10.0178,0;9.5514,7.5229,0;10.413,9.0254,0;-.8721,-1.5002,0;.8674,8.5126,0;6.0785,10.5127,0;2.1732,-3.2464,0;6.0681,14.0231,0;.8785,-4.0027,0;7.3705,13.28,0;3.9108,8.7684,0;2.6106,11.0203,0;2.172,-1.747,0;4.7702,13.2723,0;-.4272,-3.2553,0;7.376,11.7755,0;2.6083,8.0152,0;1.3071,10.269,0;-.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;8.4323,8.5866,0;8.9297,9.4541,0;7.5648,9.084,0;8.0622,9.9515,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,6.5126,0;1.3674,6.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,9.5815,0;7.1947,10.449,0;.3674,7.5126,0;1.3674,7.5126,0;3.9075,11.7678,0;10.8468,8.7767,0;

Duplicates CHEMBL101778_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p0.sdf

Formula	C₃₄H₄₃N₃O₆
MW	589.73
InChIKey	OONATLPUZFLUCK-IPBZMTRXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	19
Unbranched_Chain	7
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	4.9
logP	6.0284
PSA	100.57
MR	176.141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.24889
PM7_Total_Energy_ev	-7086.20986
PM7_Electronic_Energy_ev	-67326.96149
PM7_Dipole_Debye	5.75629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.073
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	635.96
PM7_COSMO_Volue_cubic_ang	746.14
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.073
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-4.2005
PM7_Electronigativity_ev	4.2005
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	2.2781407682375727
OPENEYE_Name	4-[2-[[4-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexoxy]benzoyl]amino]phenoxy]butanoic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)CCCCCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)O)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCCCCCOc1ccc(cc1)C(=O)Nc1ccccc1OCCCC(=O)O
InChI	1/C34H43N3O6/c1-41-32-14-7-5-12-30(32)37-23-21-36(22-24-37)20-8-2-3-9-25-42-28-18-16-27(17-19-28)34(40)35-29-11-4-6-13-31(29)43-26-10-15-33(38)39/h4-7,11-14,16-19H,2-3,8-10,15,20-26H2,1H3,(H,35,40)(H,38,39)/f/h35,38H
InChI_3D	1S/C34H43N3O6/c1-41-32-14-7-5-12-30(32)37-23-21-36(22-24-37)20-8-2-3-9-25-42-28-18-16-27(17-19-28)34(40)35-29-11-4-6-13-31(29)43-26-10-15-33(38)39/h4-7,11-14,16-19H,2-3,8-10,15,20-26H2,1H3,(H,35,40)(H,38,39)
AuxInfo	1/1/N:25,28,29,2,1,4,3,30,31,27,8,7,10,9,26,5,6,11,12,32,23,24,21,22,34,33,13,16,15,14,18,17,20,19,37,36,35,39,40,38,41,42,43/E:(16,17)(18,19)(21,22)(23,24)(38,39)/F:25,28,29,2,1,4,3,30,31,27,8,7,10,9,26,5,6,11,12,32,23,24,21,22,34,33,13,16,15,14,18,17,20,19,37,36,35,40,39,38,41,42,43/E:(16,17)(18,19)(21,22)(23,24)/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;s11d12;d9s14;d10s15;s13;;;;s21;s22;;s20;s26;;s28;s28;s29;s30;s27;s31;s14s21s22;s23s24s32;s15s19;d19;d20;s20;s17s25;s16s34;s18s33;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;s31;s31;s32;s32;s33;s33;s34;s34;s37;s40;/rC:1.7395,-2.9977,0;6.0696,13.5231,0;.8763,-3.5027,0;6.9386,13.0281,0;3.4774,9.0178,0;2.6099,10.5203,0;1.7394,-1.9976,0;5.2036,13.023,0;.0043,-3.0027,0;6.9415,12.0229,0;2.6069,8.5152,0;1.7394,10.0177,0;3.4745,10.0178,0;.8674,-1.4976,0;5.2065,12.0178,0;1.7334,9.0126,0;-.0046,-1.9976,0;6.0755,11.5127,0;4.3405,10.5178,0;9.5485,8.5229,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;8.681,9.0203,0;7.8135,9.5178,0;.8674,4.5126,0;.8674,5.5126,0;.8674,3.5126,0;.8674,6.5126,0;.8674,2.5126,0;6.946,10.0152,0;.8674,7.5126,0;.8674,-.4976,0;.8674,1.5126,0;4.3405,11.5178,0;5.2065,10.0178,0;9.5514,7.5229,0;10.413,9.0254,0;-.8721,-1.5002,0;.8674,8.5126,0;6.0785,10.5127,0;2.1732,-3.2464,0;6.0681,14.0231,0;.8785,-4.0027,0;7.3705,13.28,0;3.9108,8.7684,0;2.6106,11.0203,0;2.172,-1.747,0;4.7702,13.2723,0;-.4272,-3.2553,0;7.376,11.7755,0;2.6083,8.0152,0;1.3071,10.269,0;-.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;8.4323,8.5866,0;8.9297,9.4541,0;7.5648,9.084,0;8.0622,9.9515,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,5.5126,0;1.3674,5.5126,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,6.5126,0;1.3674,6.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.6973,9.5815,0;7.1947,10.449,0;.3674,7.5126,0;1.3674,7.5126,0;3.9075,11.7678,0;10.8468,8.7767,0;
Duplicates	CHEMBL101778_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p0.sdf