CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193191 (2535665)

Formula C₃₆H₅₄O₆S

MW 614.88

InChIKey DHQQBLGUSWXSSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 98

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 11.04

logP 9.1492

PSA 96.36

MR 177.879

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.26953

PM7_Total_Energy_ev -7100.25164

PM7_Electronic_Energy_ev -84733.11103

PM7_Dipole_Debye 1.75189

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.355

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 584.22

PM7_COSMO_Volue_cubic_ang 826.69

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.355

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.26533968996063

OPENEYE_Name ethyl 2-[2-[2-(2-ethoxy-2-oxo-ethoxy)-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetate

SMILES c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)OCC)C(C)(C)CC(C)(C)C)OCC(=O)OCC

Canonical_SMILES CCOC(=O)COc1ccc(cc1Sc1cc(ccc1OCC(=O)OCC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C

InChI 1/C36H54O6S/c1-13-39-31(37)21-41-27-17-15-25(35(9,10)23-33(3,4)5)19-29(27)43-30-20-26(36(11,12)24-34(6,7)8)16-18-28(30)42-22-32(38)40-14-2/h15-20H,13-14,21-24H2,1-12H3

InChI_3D 1S/C36H54O6S/c1-13-39-31(37)21-41-27-17-15-25(35(9,10)23-33(3,4)5)19-29(27)43-30-20-26(36(11,12)24-34(6,7)8)16-18-28(30)42-22-32(38)40-14-2/h15-20H,13-14,21-24H2,1-12H3

AuxInfo 1/0/N:15,16,21,22,23,24,25,26,17,18,19,20,31,32,1,2,3,4,5,6,27,28,29,30,7,8,9,10,11,12,13,14,35,36,33,34,37,38,41,42,39,40,43/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)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;s13;s14;;;s15;s16;s7s17s18s29;s8s19s20s30;s21s22s23s29;s24s25s26s30;d13;d14;s9s27;s10s28;s13s31;s14s32;s11s12;s1;s2;s3;s4;s5;s6;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;/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;-3.4641,.995,0;.0133,7.0181,0;-6.0607,.4874,0;.8867,9.5155,0;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;-2.5995,1.4976,0;.0104,6.0181,0;2.5981,-.505,0;4.9935,2.144,0;-5.1961,.9899,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-3.4611,-.005,0;-.8512,7.5206,0;-1.735,2.0001,0;.0074,5.0181,0;-4.3316,1.4925,0;.8808,7.5155,0;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;-6.312,.9196,0;-5.8094,.0551,0;-6.493,.2361,0;1.3867,9.514,0;.3867,9.517,0;.8882,10.0155,0;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;-2.3483,1.0653,0;-2.8508,1.9299,0;-.4896,6.0196,0;.5104,6.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-4.9449,.5577,0;-5.4474,1.4222,0;.3838,8.517,0;1.3838,8.514,0;

Duplicates CHEMBL5193191

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193191.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193191.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193191.sdf

Formula	C₃₆H₅₄O₆S
MW	614.88
InChIKey	DHQQBLGUSWXSSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	98
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	11.04
logP	9.1492
PSA	96.36
MR	177.879
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.26953
PM7_Total_Energy_ev	-7100.25164
PM7_Electronic_Energy_ev	-84733.11103
PM7_Dipole_Debye	1.75189
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.355
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	584.22
PM7_COSMO_Volue_cubic_ang	826.69
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.355
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.26533968996063
OPENEYE_Name	ethyl 2-[2-[2-(2-ethoxy-2-oxo-ethoxy)-5-(1,1,3,3-tetramethylbutyl)phenyl]sulfanyl-4-(1,1,3,3-tetramethylbutyl)phenoxy]acetate
SMILES	c1cc(c(cc1C(C)(C)CC(C)(C)C)Sc2cc(ccc2OCC(=O)OCC)C(C)(C)CC(C)(C)C)OCC(=O)OCC
Canonical_SMILES	CCOC(=O)COc1ccc(cc1Sc1cc(ccc1OCC(=O)OCC)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C
InChI	1/C36H54O6S/c1-13-39-31(37)21-41-27-17-15-25(35(9,10)23-33(3,4)5)19-29(27)43-30-20-26(36(11,12)24-34(6,7)8)16-18-28(30)42-22-32(38)40-14-2/h15-20H,13-14,21-24H2,1-12H3
InChI_3D	1S/C36H54O6S/c1-13-39-31(37)21-41-27-17-15-25(35(9,10)23-33(3,4)5)19-29(27)43-30-20-26(36(11,12)24-34(6,7)8)16-18-28(30)42-22-32(38)40-14-2/h15-20H,13-14,21-24H2,1-12H3
AuxInfo	1/0/N:15,16,21,22,23,24,25,26,17,18,19,20,31,32,1,2,3,4,5,6,27,28,29,30,7,8,9,10,11,12,13,14,35,36,33,34,37,38,41,42,39,40,43/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)/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;;;;;;;;;;;;;;;s13;s14;;;s15;s16;s7s17s18s29;s8s19s20s30;s21s22s23s29;s24s25s26s30;d13;d14;s9s27;s10s28;s13s31;s14s32;s11s12;s1;s2;s3;s4;s5;s6;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;/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;-3.4641,.995,0;.0133,7.0181,0;-6.0607,.4874,0;.8867,9.5155,0;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;-2.5995,1.4976,0;.0104,6.0181,0;2.5981,-.505,0;4.9935,2.144,0;-5.1961,.9899,0;.8838,8.5155,0;1.7328,-.0038,0;4.1268,2.6428,0;3.4634,-1.0063,0;5.8603,1.6453,0;-3.4611,-.005,0;-.8512,7.5206,0;-1.735,2.0001,0;.0074,5.0181,0;-4.3316,1.4925,0;.8808,7.5155,0;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;-6.312,.9196,0;-5.8094,.0551,0;-6.493,.2361,0;1.3867,9.514,0;.3867,9.517,0;.8882,10.0155,0;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;-2.3483,1.0653,0;-2.8508,1.9299,0;-.4896,6.0196,0;.5104,6.0166,0;2.3475,-.9377,0;2.8487,-.0724,0;5.2429,2.5774,0;4.7442,1.7107,0;-4.9449,.5577,0;-5.4474,1.4222,0;.3838,8.517,0;1.3838,8.514,0;
Duplicates	CHEMBL5193191
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193191.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193191.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193191.sdf