CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188566_p7 (2530549)

Formula C₄₈H₈₆N₂O₂S

MW 755.28

InChIKey QGFHJUOWDPHMGW-GPIVZZBFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 139

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 140

Rotat_Bonds 30

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 16.59

logP 11.8708

PSA 76.98

MR 241.112

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.35452

PM7_Total_Energy_ev -8185.34742

PM7_Electronic_Energy_ev -118965.24917

PM7_Dipole_Debye 12.34967

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -4.711

PM7_COSMO_Area_square_ang 762.08

PM7_COSMO_Volue_cubic_ang 1114.38

PM7_Electron_Affinity_ev 4.711

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -8.3175

PM7_Electronigativity_ev 8.3175

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 9.59112799805906

OPENEYE_Name hexyl-[4-[2-[2-[4-(hexylammonio)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl]ammonium

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH2+]CCCCCC)C(C)(C)CC(C)(C)C)OCCCC[NH2+]CCCCCC

Canonical_SMILES CCCCCC[NH2+]CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH2+]CCCCCC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C

InChI 1/C48H84N2O2S/c1-13-15-17-19-29-49-31-21-23-33-51-41-27-25-39(47(9,10)37-45(3,4)5)35-43(41)53-44-36-40(48(11,12)38-46(6,7)8)26-28-42(44)52-34-24-22-32-50-30-20-18-16-14-2/h25-28,35-36,49-50H,13-24,29-34,37-38H2,1-12H3/p+2/fC48H86N2O2S/h49-50H/q+2

InChI_3D 1S/C48H84N2O2S/c1-13-15-17-19-29-49-31-21-23-33-51-41-27-25-39(47(9,10)37-45(3,4)5)35-43(41)53-44-36-40(48(11,12)38-46(6,7)8)26-28-42(44)52-34-24-22-32-50-30-20-18-16-14-2/h25-28,35-36,49-50H,13-24,29-34,37-38H2,1-12H3/p+2

AuxInfo 1/1/N:13,14,19,20,21,22,23,24,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,1,2,3,4,39,40,41,42,43,44,5,6,37,38,7,8,9,10,11,12,47,48,45,46,49,50,51,52,53/E:(1,2)(3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/F:m/E:m/rA:139nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;s13;s14;s25;s26;s27;s28;s29;s30;;;s33;s34;;;s31;s32;s33;s34;s35;s36;s7s15s16s37;s8s17s18s38;s19s20s21s37;s22s23s24s38;s39s41;s40s42;s9s43;s10s44;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;s49;s50;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;-2.4181,13.3732,0;8.0162,7.9945,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-2.4151,12.3732,0;7.0162,7.9974,0;-2.4122,11.3732,0;6.0162,8.0004,0;-2.4092,10.3732,0;5.0162,8.0033,0;-2.4063,9.3732,0;4.0162,8.0063,0;-2.3945,5.3732,0;.0163,8.0181,0;-2.3915,4.3732,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-2.4033,8.3732,0;3.0163,8.0092,0;-2.3974,6.3732,0;1.0163,8.0151,0;-2.3886,3.3732,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-2.4004,7.3732,0;2.0163,8.0122,0;-2.3856,2.3732,0;.0074,5.0181,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;-1.9181,13.3747,0;-2.9181,13.3717,0;-2.4195,13.8732,0;8.0177,8.4945,0;8.0148,7.4945,0;8.5162,7.993,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-2.9151,12.3717,0;-1.9151,12.3747,0;7.0177,8.4974,0;7.0148,7.4974,0;-2.9122,11.3717,0;-1.9122,11.3747,0;6.0177,8.5004,0;6.0148,7.5004,0;-2.9092,10.3717,0;-1.9092,10.3747,0;5.0177,8.5033,0;5.0148,7.5033,0;-2.9063,9.3717,0;-1.9063,9.3747,0;4.0177,8.5063,0;4.0148,7.5063,0;-1.8945,5.3747,0;-2.8945,5.3717,0;.0177,8.5181,0;-.4837,8.0195,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-.4867,7.0195,0;.5133,7.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-2.9033,8.3717,0;-1.9033,8.3747,0;3.0177,8.5092,0;3.0148,7.5092,0;-1.8974,6.3747,0;-2.8974,6.3717,0;1.0148,7.5151,0;1.0177,8.5151,0;-2.8886,3.3717,0;-1.8886,3.3747,0;-.4896,6.0196,0;.5104,6.0166,0;-2.9004,7.3717,0;2.0177,8.5122,0;-1.9004,7.3747,0;2.0148,7.5122,0;

Duplicates CHEMBL5188566_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p7.sdf

Formula	C₄₈H₈₆N₂O₂S
MW	755.28
InChIKey	QGFHJUOWDPHMGW-GPIVZZBFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	139
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	140
Rotat_Bonds	30
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	16.59
logP	11.8708
PSA	76.98
MR	241.112
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.35452
PM7_Total_Energy_ev	-8185.34742
PM7_Electronic_Energy_ev	-118965.24917
PM7_Dipole_Debye	12.34967
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-4.711
PM7_COSMO_Area_square_ang	762.08
PM7_COSMO_Volue_cubic_ang	1114.38
PM7_Electron_Affinity_ev	4.711
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-8.3175
PM7_Electronigativity_ev	8.3175
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	9.59112799805906
OPENEYE_Name	hexyl-[4-[2-[2-[4-(hexylammonio)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl]ammonium
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH2+]CCCCCC)C(C)(C)CC(C)(C)C)OCCCC[NH2+]CCCCCC
Canonical_SMILES	CCCCCC[NH2+]CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH2+]CCCCCC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI	1/C48H84N2O2S/c1-13-15-17-19-29-49-31-21-23-33-51-41-27-25-39(47(9,10)37-45(3,4)5)35-43(41)53-44-36-40(48(11,12)38-46(6,7)8)26-28-42(44)52-34-24-22-32-50-30-20-18-16-14-2/h25-28,35-36,49-50H,13-24,29-34,37-38H2,1-12H3/p+2/fC48H86N2O2S/h49-50H/q+2
InChI_3D	1S/C48H84N2O2S/c1-13-15-17-19-29-49-31-21-23-33-51-41-27-25-39(47(9,10)37-45(3,4)5)35-43(41)53-44-36-40(48(11,12)38-46(6,7)8)26-28-42(44)52-34-24-22-32-50-30-20-18-16-14-2/h25-28,35-36,49-50H,13-24,29-34,37-38H2,1-12H3/p+2
AuxInfo	1/1/N:13,14,19,20,21,22,23,24,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,1,2,3,4,39,40,41,42,43,44,5,6,37,38,7,8,9,10,11,12,47,48,45,46,49,50,51,52,53/E:(1,2)(3,4,5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/F:m/E:m/rA:139nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;s13;s14;s25;s26;s27;s28;s29;s30;;;s33;s34;;;s31;s32;s33;s34;s35;s36;s7s15s16s37;s8s17s18s38;s19s20s21s37;s22s23s24s38;s39s41;s40s42;s9s43;s10s44;s11s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s49;s50;s49;s50;/rC:;2.6071,4.5156,0;-.8675,.4975,0;1.7425,5.0181,0;.8675,1.5027,0;1.7395,3.013,0;.8675,.4975,0;2.61,3.5156,0;-.8675,1.5027,0;.872,4.5155,0;0,2.0104,0;.866,3.5104,0;-2.4181,13.3732,0;8.0162,7.9945,0;2.2341,.8615,0;1.2315,-.8691,0;4.6255,3.5095,0;3.6281,1.776,0;4.3287,-1.5075,0;3.9647,-.141,0;2.9621,-1.8716,0;6.727,1.1465,0;5.3616,.7785,0;6.359,2.512,0;-2.4151,12.3732,0;7.0162,7.9974,0;-2.4122,11.3732,0;6.0162,8.0004,0;-2.4092,10.3732,0;5.0162,8.0033,0;-2.4063,9.3732,0;4.0162,8.0063,0;-2.3945,5.3732,0;.0163,8.0181,0;-2.3915,4.3732,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-2.4033,8.3732,0;3.0163,8.0092,0;-2.3974,6.3732,0;1.0163,8.0151,0;-2.3886,3.3732,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-2.4004,7.3732,0;2.0163,8.0122,0;-2.3856,2.3732,0;.0074,5.0181,0;0,3.0104,0;0,-.5,0;3.0401,4.7656,0;-1.3001,.2469,0;1.7432,5.5181,0;1.3012,1.7514,0;1.7409,2.513,0;-1.9181,13.3747,0;-2.9181,13.3717,0;-2.4195,13.8732,0;8.0177,8.4945,0;8.0148,7.4945,0;8.5162,7.993,0;1.8014,1.1122,0;2.6667,.6109,0;2.4847,1.2942,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;4.1922,3.7589,0;5.0589,3.2601,0;4.8749,3.9429,0;4.0614,1.5266,0;3.3787,1.3426,0;3.1947,2.0254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;4.7613,-1.7582,0;4.3973,-.3916,0;3.532,.1097,0;4.2153,.2917,0;2.5295,-1.6209,0;3.3948,-2.1222,0;2.7115,-2.3042,0;6.9764,1.5799,0;6.4777,.7132,0;7.1604,.8972,0;5.7949,.5292,0;4.9282,1.0279,0;5.1122,.3452,0;5.9257,2.7614,0;6.7924,2.2627,0;6.6084,2.9454,0;-2.9151,12.3717,0;-1.9151,12.3747,0;7.0177,8.4974,0;7.0148,7.4974,0;-2.9122,11.3717,0;-1.9122,11.3747,0;6.0177,8.5004,0;6.0148,7.5004,0;-2.9092,10.3717,0;-1.9092,10.3747,0;5.0177,8.5033,0;5.0148,7.5033,0;-2.9063,9.3717,0;-1.9063,9.3747,0;4.0177,8.5063,0;4.0148,7.5063,0;-1.8945,5.3747,0;-2.8945,5.3717,0;.0177,8.5181,0;-.4837,8.0195,0;-2.8915,4.3717,0;-1.8915,4.3747,0;-.4867,7.0195,0;.5133,7.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-2.9033,8.3717,0;-1.9033,8.3747,0;3.0177,8.5092,0;3.0148,7.5092,0;-1.8974,6.3747,0;-2.8974,6.3717,0;1.0148,7.5151,0;1.0177,8.5151,0;-2.8886,3.3717,0;-1.8886,3.3747,0;-.4896,6.0196,0;.5104,6.0166,0;-2.9004,7.3717,0;2.0177,8.5122,0;-1.9004,7.3747,0;2.0148,7.5122,0;
Duplicates	CHEMBL5188566_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p7.sdf