CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188566_p0 (2530548)

Formula C₄₈H₈₄N₂O₂S

MW 753.26

InChIKey QGFHJUOWDPHMGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 138

Rotat_Bonds 30

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 16.59

logP 14.705

PSA 67.82

MR 238.596

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.39107

PM7_Total_Energy_ev -8171.77293

PM7_Electronic_Energy_ev -117843.37938

PM7_Dipole_Debye 1.83

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.996

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 744.16

PM7_COSMO_Volue_cubic_ang 1138.28

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 7.996

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -3.9495

PM7_Electronigativity_ev 3.9495

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 1.9274126096626714

OPENEYE_Name ~{N}-[4-[2-[2-[4-(hexylamino)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl]hexan-1-amine

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCCNCCCCCC)C(C)(C)CC(C)(C)C)OCCCCNCCCCCC

Canonical_SMILES CCCCCCNCCCCOc1ccc(cc1Sc1cc(ccc1OCCCCNCCCCCC)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

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

AuxInfo 1/0/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)/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-11.2627,2.472,0;5.2272,13.0027,0;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;-10.3952,1.9746,0;4.3597,12.5053,0;-9.5277,1.4771,0;3.4922,12.0078,0;-8.6602,.9797,0;2.6247,11.5104,0;-7.7927,.4823,0;1.7572,11.0129,0;-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;-6.9252,-.0152,0;.8897,10.5155,0;-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;-11.014,2.9058,0;-11.5114,2.0383,0;-11.6965,2.7208,0;4.9784,13.4365,0;5.4759,12.569,0;5.6609,13.2514,0;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;-10.6439,1.5408,0;-10.1465,2.4083,0;4.6084,12.0715,0;4.1109,12.939,0;-9.7764,1.0434,0;-9.279,1.9109,0;3.7409,11.5741,0;3.2434,12.4416,0;-8.9089,.546,0;-8.4115,1.4135,0;2.8734,11.0766,0;2.3759,11.9441,0;-7.544,.916,0;-8.0414,.0485,0;2.0059,10.5792,0;1.5084,11.4467,0;-4.0774,.0602,0;-4.5799,.9248,0;-.4837,8.0195,0;.5163,8.0166,0;-3.7154,1.4273,0;-3.2128,.5628,0;-.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;-6.6765,.4186,0;-7.1739,-.4489,0;1.1384,10.0818,0;.6409,10.9493,0;-4.9419,-.4423,0;-5.4445,.4222,0;-.4808,9.0195,0;.5192,9.0166,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.4896,6.0196,0;.5104,6.0166,0;-6.0563,-1.0126,0;-.4101,10.2693,0;

Duplicates CHEMBL5188566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p0.sdf

Formula	C₄₈H₈₄N₂O₂S
MW	753.26
InChIKey	QGFHJUOWDPHMGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	138
Rotat_Bonds	30
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	16.59
logP	14.705
PSA	67.82
MR	238.596
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.39107
PM7_Total_Energy_ev	-8171.77293
PM7_Electronic_Energy_ev	-117843.37938
PM7_Dipole_Debye	1.83
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.996
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	744.16
PM7_COSMO_Volue_cubic_ang	1138.28
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	7.996
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-3.9495
PM7_Electronigativity_ev	3.9495
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	1.9274126096626714
OPENEYE_Name	~{N}-[4-[2-[2-[4-(hexylamino)butoxy]-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]butyl]hexan-1-amine
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCCCCNCCCCCC)C(C)(C)CC(C)(C)C)OCCCCNCCCCCC
Canonical_SMILES	CCCCCCNCCCCOc1ccc(cc1Sc1cc(ccc1OCCCCNCCCCCC)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
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
AuxInfo	1/0/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)/rA:137nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-11.2627,2.472,0;5.2272,13.0027,0;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;-10.3952,1.9746,0;4.3597,12.5053,0;-9.5277,1.4771,0;3.4922,12.0078,0;-8.6602,.9797,0;2.6247,11.5104,0;-7.7927,.4823,0;1.7572,11.0129,0;-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;-6.9252,-.0152,0;.8897,10.5155,0;-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;-11.014,2.9058,0;-11.5114,2.0383,0;-11.6965,2.7208,0;4.9784,13.4365,0;5.4759,12.569,0;5.6609,13.2514,0;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;-10.6439,1.5408,0;-10.1465,2.4083,0;4.6084,12.0715,0;4.1109,12.939,0;-9.7764,1.0434,0;-9.279,1.9109,0;3.7409,11.5741,0;3.2434,12.4416,0;-8.9089,.546,0;-8.4115,1.4135,0;2.8734,11.0766,0;2.3759,11.9441,0;-7.544,.916,0;-8.0414,.0485,0;2.0059,10.5792,0;1.5084,11.4467,0;-4.0774,.0602,0;-4.5799,.9248,0;-.4837,8.0195,0;.5163,8.0166,0;-3.7154,1.4273,0;-3.2128,.5628,0;-.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;-6.6765,.4186,0;-7.1739,-.4489,0;1.1384,10.0818,0;.6409,10.9493,0;-4.9419,-.4423,0;-5.4445,.4222,0;-.4808,9.0195,0;.5192,9.0166,0;-2.8508,1.9299,0;-2.3483,1.0653,0;-.4896,6.0196,0;.5104,6.0166,0;-6.0563,-1.0126,0;-.4101,10.2693,0;
Duplicates	CHEMBL5188566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188566_p0.sdf