CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186169_p7 (2527995)

Formula C₄₄H₇₈N₂O₂S

MW 699.17

InChIKey JQQHORQJTCTJLR-SXPUYOTCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 127

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 128

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 14.2

logP 9.4328

PSA 52.64

MR 222.072

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.37652

PM7_Total_Energy_ev -7585.46441

PM7_Electronic_Energy_ev -108709.76464

PM7_Dipole_Debye 12.93703

PM7_Point_Group C2

PM7_HOMO_Energy_ev -11.919

PM7_LUMO_Energy_ev -4.757

PM7_COSMO_Area_square_ang 644.61

PM7_COSMO_Volue_cubic_ang 1023.64

PM7_Electron_Affinity_ev 4.757

PM7_Ionization_Energy_ev 11.919

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -8.338

PM7_Electronigativity_ev 8.338

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 9.707099134320023

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

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

Canonical_SMILES CC[NH+](CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH+](CC)CC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)CC

InChI 1/C44H76N2O2S/c1-15-45(16-2)27-19-21-29-47-37-25-23-35(43(11,12)33-41(5,6)7)31-39(37)49-40-32-36(44(13,14)34-42(8,9)10)24-26-38(40)48-30-22-20-28-46(17-3)18-4/h23-26,31-32H,15-22,27-30,33-34H2,1-14H3/p+2/fC44H78N2O2S/h45-46H/q+2

InChI_3D 1S/C44H76N2O2S/c1-15-45(16-2)27-19-21-29-47-37-25-23-35(43(11,12)33-41(5,6)7)31-39(37)49-40-32-36(44(13,14)34-42(8,9)10)24-26-38(40)48-30-22-20-28-46(17-3)18-4/h23-26,31-32H,15-22,27-30,33-34H2,1-14H3/p+2

AuxInfo 1/1/N:13,14,15,16,21,22,23,24,25,26,17,18,19,20,33,34,35,36,27,28,29,30,1,2,3,4,37,38,39,40,5,6,31,32,7,8,9,10,11,12,43,44,41,42,45,46,47,48,49/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)/F:m/E:m/rA:127nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;s27;s28;;;s13;s14;s15;s16;s27;s28;s29;s30;s7s17s18s31;s8s19s20s32;s21s22s23s31;s24s25s26s32;s33s34s37;s35s36s38;s9s39;s10s40;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;s25;s26;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;s45;s46;/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;-5.0526,-2.2417,0;-7.7868,-1.5177,0;2.0222,10.0122,0;.0281,12.0181,0;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;-4.3286,.4925,0;.0163,8.0181,0;-3.4641,.995,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-5.5552,-1.3772,0;-6.9223,-1.0152,0;1.0222,10.0151,0;.0251,11.0181,0;-5.1932,-.0101,0;.0192,9.0181,0;-2.5995,1.4976,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-6.0577,-.5126,0;.0222,10.0181,0;-1.735,2.0001,0;.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;-5.4849,-2.493,0;-4.6203,-1.9904,0;-4.8013,-2.674,0;-8.0381,-1.0855,0;-7.5355,-1.95,0;-8.2191,-1.769,0;2.0236,10.5122,0;2.0207,9.5122,0;2.5222,10.0107,0;.5281,12.0166,0;-.4719,12.0195,0;.0295,12.5181,0;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;-4.0774,.0602,0;-4.5799,.9248,0;.5163,8.0166,0;-.4837,8.0195,0;-3.2128,.5628,0;-3.7154,1.4273,0;.5133,7.0166,0;-.4867,7.0195,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-5.1229,-1.1259,0;-5.9874,-1.6284,0;-7.1736,-.5829,0;-6.671,-1.4474,0;1.0207,9.5151,0;1.0236,10.5151,0;-.4749,11.0195,0;.5251,11.0166,0;-4.9419,-.4423,0;-5.4445,.4222,0;.5192,9.0166,0;-.4808,9.0195,0;-2.8508,1.9299,0;-2.3483,1.0653,0;.5104,6.0166,0;-.4896,6.0196,0;-6.309,-.0803,0;-.4778,10.0195,0;

Duplicates CHEMBL5186169_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186169_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186169_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186169_p7.sdf

Formula	C₄₄H₇₈N₂O₂S
MW	699.17
InChIKey	JQQHORQJTCTJLR-SXPUYOTCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	127
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	128
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	14.2
logP	9.4328
PSA	52.64
MR	222.072
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.37652
PM7_Total_Energy_ev	-7585.46441
PM7_Electronic_Energy_ev	-108709.76464
PM7_Dipole_Debye	12.93703
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-11.919
PM7_LUMO_Energy_ev	-4.757
PM7_COSMO_Area_square_ang	644.61
PM7_COSMO_Volue_cubic_ang	1023.64
PM7_Electron_Affinity_ev	4.757
PM7_Ionization_Energy_ev	11.919
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-8.338
PM7_Electronigativity_ev	8.338
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	9.707099134320023
OPENEYE_Name	4-[2-[2-[4-(diethylammonio)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl-diethyl-ammonium
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCC[NH+](CC)CC)C(C)(C)CC(C)(C)C)OCCCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCCCOc1ccc(cc1Sc1cc(ccc1OCCCC[NH+](CC)CC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C)CC
InChI	1/C44H76N2O2S/c1-15-45(16-2)27-19-21-29-47-37-25-23-35(43(11,12)33-41(5,6)7)31-39(37)49-40-32-36(44(13,14)34-42(8,9)10)24-26-38(40)48-30-22-20-28-46(17-3)18-4/h23-26,31-32H,15-22,27-30,33-34H2,1-14H3/p+2/fC44H78N2O2S/h45-46H/q+2
InChI_3D	1S/C44H76N2O2S/c1-15-45(16-2)27-19-21-29-47-37-25-23-35(43(11,12)33-41(5,6)7)31-39(37)49-40-32-36(44(13,14)34-42(8,9)10)24-26-38(40)48-30-22-20-28-46(17-3)18-4/h23-26,31-32H,15-22,27-30,33-34H2,1-14H3/p+2
AuxInfo	1/1/N:13,14,15,16,21,22,23,24,25,26,17,18,19,20,33,34,35,36,27,28,29,30,1,2,3,4,37,38,39,40,5,6,31,32,7,8,9,10,11,12,43,44,41,42,45,46,47,48,49/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)/F:m/E:m/rA:127nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;;;s27;s28;;;s13;s14;s15;s16;s27;s28;s29;s30;s7s17s18s31;s8s19s20s32;s21s22s23s31;s24s25s26s32;s33s34s37;s35s36s38;s9s39;s10s40;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;s25;s26;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;s45;s46;/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;-5.0526,-2.2417,0;-7.7868,-1.5177,0;2.0222,10.0122,0;.0281,12.0181,0;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;-4.3286,.4925,0;.0163,8.0181,0;-3.4641,.995,0;.0133,7.0181,0;2.5981,-.505,0;4.9935,2.144,0;-5.5552,-1.3772,0;-6.9223,-1.0152,0;1.0222,10.0151,0;.0251,11.0181,0;-5.1932,-.0101,0;.0192,9.0181,0;-2.5995,1.4976,0;.0104,6.0181,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-6.0577,-.5126,0;.0222,10.0181,0;-1.735,2.0001,0;.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;-5.4849,-2.493,0;-4.6203,-1.9904,0;-4.8013,-2.674,0;-8.0381,-1.0855,0;-7.5355,-1.95,0;-8.2191,-1.769,0;2.0236,10.5122,0;2.0207,9.5122,0;2.5222,10.0107,0;.5281,12.0166,0;-.4719,12.0195,0;.0295,12.5181,0;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;-4.0774,.0602,0;-4.5799,.9248,0;.5163,8.0166,0;-.4837,8.0195,0;-3.2128,.5628,0;-3.7154,1.4273,0;.5133,7.0166,0;-.4867,7.0195,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-5.1229,-1.1259,0;-5.9874,-1.6284,0;-7.1736,-.5829,0;-6.671,-1.4474,0;1.0207,9.5151,0;1.0236,10.5151,0;-.4749,11.0195,0;.5251,11.0166,0;-4.9419,-.4423,0;-5.4445,.4222,0;.5192,9.0166,0;-.4808,9.0195,0;-2.8508,1.9299,0;-2.3483,1.0653,0;.5104,6.0166,0;-.4896,6.0196,0;-6.309,-.0803,0;-.4778,10.0195,0;
Duplicates	CHEMBL5186169_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186169_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186169_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186169_p7.sdf