CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101778_p7 (1912)

Formula C₃₄H₄₃N₃O₆

MW 589.73

InChIKey OONATLPUZFLUCK-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.61

logP 6.2426

PSA 101.77

MR 177.104

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.42945

PM7_Total_Energy_ev -7085.82627

PM7_Electronic_Energy_ev -76577.96655

PM7_Dipole_Debye 14.28158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 570.04

PM7_COSMO_Volue_cubic_ang 746.35

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.241

PM7_Electronigativity_ev 4.241

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.20633967124632

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

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCCCCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC

Canonical_SMILES COc1ccccc1N1CC[NH+](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/h35-36H

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)/p+1

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:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:1.7395,-2.9977,0;-3.375,14.6234,0;.8763,-3.5027,0;-2.3916,14.8047,0;-2.455,9.5077,0;-4.0865,10.098,0;1.7394,-1.9976,0;-3.7152,13.683,0;.0043,-3.0027,0;-1.7417,14.0379,0;-2.7969,8.5625,0;-4.4285,9.1527,0;-3.1015,10.2707,0;.8674,-1.4976,0;-3.0653,12.9162,0;-3.7854,8.3802,0;-.0046,-1.9976,0;-2.0753,13.0897,0;-2.7613,11.211,0;2.5071,13.0406,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;1.5231,12.8621,0;.5392,12.6837,0;-1.5486,4.3806,0;-2.1928,5.1454,0;-.9043,3.6158,0;-2.8371,5.9102,0;-.2601,2.851,0;-.4448,12.5052,0;-3.4814,6.675,0;.8674,-.4976,0;.8674,1.5126,0;-3.4055,11.9758,0;-1.7768,11.3866,0;3.1536,12.2777,0;2.8445,13.9819,0;-.8721,-1.5002,0;-4.1256,7.4398,0;-1.4287,12.3268,0;2.1732,-3.2464,0;-3.6983,15.0049,0;.8785,-4.0027,0;-2.2235,15.2757,0;-1.9629,9.5962,0;-4.408,10.4808,0;2.172,-1.747,0;-4.2073,13.5945,0;-.4272,-3.2553,0;-1.25,14.1286,0;-2.4737,8.181,0;-4.9209,9.0664,0;-.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;1.6123,12.3702,0;1.4339,13.3541,0;.6284,12.1917,0;.4499,13.1757,0;-1.1662,4.7027,0;-1.931,4.0585,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-.5219,3.9379,0;-1.2867,3.2937,0;-3.2195,5.5881,0;-2.4547,6.2324,0;.1223,3.1731,0;-.6425,2.5289,0;-.3556,12.0133,0;-.534,12.9972,0;-3.8638,6.3529,0;-3.099,6.9972,0;-3.8978,11.888,0;1.1895,1.895,0;

Duplicates CHEMBL101778_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p7.sdf

Formula	C₃₄H₄₃N₃O₆
MW	589.73
InChIKey	OONATLPUZFLUCK-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.61
logP	6.2426
PSA	101.77
MR	177.104
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.42945
PM7_Total_Energy_ev	-7085.82627
PM7_Electronic_Energy_ev	-76577.96655
PM7_Dipole_Debye	14.28158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	570.04
PM7_COSMO_Volue_cubic_ang	746.35
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.241
PM7_Electronigativity_ev	4.241
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.20633967124632
OPENEYE_Name	4-[2-[[4-[6-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]hexoxy]benzoyl]amino]phenoxy]butanoate
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCCCCCOc3ccc(cc3)C(=O)Nc4ccccc4OCCCC(=O)[O-])OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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/h35-36H
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)/p+1
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:m/E:m/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:1.7395,-2.9977,0;-3.375,14.6234,0;.8763,-3.5027,0;-2.3916,14.8047,0;-2.455,9.5077,0;-4.0865,10.098,0;1.7394,-1.9976,0;-3.7152,13.683,0;.0043,-3.0027,0;-1.7417,14.0379,0;-2.7969,8.5625,0;-4.4285,9.1527,0;-3.1015,10.2707,0;.8674,-1.4976,0;-3.0653,12.9162,0;-3.7854,8.3802,0;-.0046,-1.9976,0;-2.0753,13.0897,0;-2.7613,11.211,0;2.5071,13.0406,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;1.5231,12.8621,0;.5392,12.6837,0;-1.5486,4.3806,0;-2.1928,5.1454,0;-.9043,3.6158,0;-2.8371,5.9102,0;-.2601,2.851,0;-.4448,12.5052,0;-3.4814,6.675,0;.8674,-.4976,0;.8674,1.5126,0;-3.4055,11.9758,0;-1.7768,11.3866,0;3.1536,12.2777,0;2.8445,13.9819,0;-.8721,-1.5002,0;-4.1256,7.4398,0;-1.4287,12.3268,0;2.1732,-3.2464,0;-3.6983,15.0049,0;.8785,-4.0027,0;-2.2235,15.2757,0;-1.9629,9.5962,0;-4.408,10.4808,0;2.172,-1.747,0;-4.2073,13.5945,0;-.4272,-3.2553,0;-1.25,14.1286,0;-2.4737,8.181,0;-4.9209,9.0664,0;-.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;1.6123,12.3702,0;1.4339,13.3541,0;.6284,12.1917,0;.4499,13.1757,0;-1.1662,4.7027,0;-1.931,4.0585,0;-2.5752,4.8233,0;-1.8104,5.4676,0;-.5219,3.9379,0;-1.2867,3.2937,0;-3.2195,5.5881,0;-2.4547,6.2324,0;.1223,3.1731,0;-.6425,2.5289,0;-.3556,12.0133,0;-.534,12.9972,0;-3.8638,6.3529,0;-3.099,6.9972,0;-3.8978,11.888,0;1.1895,1.895,0;
Duplicates	CHEMBL101778_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101778_p7.sdf