CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104500 (4682)

Formula C₃₅H₅₂O₆S₂

MW 632.91

InChIKey MLUIKWGKBOPVNM-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 10.21

logP 9.4239

PSA 143.66

MR 182.279

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.86579

PM7_Total_Energy_ev -7127.13336

PM7_Electronic_Energy_ev -84972.78235

PM7_Dipole_Debye 2.87847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 561.51

PM7_COSMO_Volue_cubic_ang 825.15

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 2.627445034116755

OPENEYE_Name 2-[2,6-di~{tert}-butyl-3-[1-[3,5-di~{tert}-butyl-4-(carboxymethoxy)phenyl]sulfanyl-1-methyl-ethyl]sulfanyl-phenoxy]acetic acid

SMILES c1cc(c(c(c1C(C)(C)C)OCC(=O)O)C(C)(C)C)SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)OCC(=O)O)C(C)(C)C

Canonical_SMILES OC(=O)COc1c(cc(cc1C(C)(C)C)SC(Sc1ccc(c(c1C(C)(C)C)OCC(=O)O)C(C)(C)C)(C)C)C(C)(C)C

InChI 1/C35H52O6S2/c1-31(2,3)22-15-16-25(28(34(10,11)12)30(22)41-20-27(38)39)43-35(13,14)42-21-17-23(32(4,5)6)29(40-19-26(36)37)24(18-21)33(7,8)9/h15-18H,19-20H2,1-14H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C35H52O6S2/c1-31(2,3)22-15-16-25(28(34(10,11)12)30(22)41-20-27(38)39)43-35(13,14)42-21-17-23(32(4,5)6)29(40-19-26(36)37)24(18-21)33(7,8)9/h15-18H,19-20H2,1-14H3,(H,36,37)(H,38,39)

AuxInfo 1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,2,3,4,30,29,12,5,6,7,11,14,13,8,10,9,31,32,33,34,35,37,39,36,38,41,40,43,42/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14)(17,18)(23,24)(32,33)(36,37)(38,39)/F:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,2,3,4,30,29,12,5,6,7,11,14,13,8,10,9,31,32,33,34,35,39,37,38,36,41,40,43,42/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14)(17,18)(23,24)(32,33)/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d5s8;s6d7;s2d8;s3d4;;;;;;;;;;;;;;;;;s13;s14;s5s15s16s17;s6s18s19s20;s7s21s22s23;s8s24s25s26;s27s28;d13;d14;s13;s14;s9s29;s10s30;s11s35;s12s35;s1;s2;s3;s4;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;s27;s28;s28;s28;s29;s29;s30;s30;s38;s39;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.5996,6.2681,0;-.8646,6.2681,0;;-2.5996,7.2733,0;-.8646,7.2733,0;.8675,1.5027,0;.8675,.4975,0;-1.7321,7.7708,0;0,2.0104,0;-1.7321,5.7604,0;4.1153,.6178,0;0,10.5208,0;1,-1,0;0,-2,0;-1,-1,0;-4.6151,7.2852,0;-4.9791,8.6518,0;-3.6126,9.0158,0;-.5005,8.6399,0;.502,6.9093,0;.866,8.2758,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.366,5.1264,0;-1.366,3.3944,0;3.2485,.119,0;-.866,10.0208,0;0,-1,0;-4.1138,8.1505,0;.0007,7.7746,0;1.735,2.0001,0;-.866,4.2604,0;4.9806,.1165,0;0,11.5208,0;4.1167,1.6178,0;.866,10.0208,0;2.3818,-.3797,0;-1.7321,9.5208,0;0,3.7604,0;-1.7321,4.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;-3.0333,6.0194,0;-.4308,6.0194,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-5.0477,7.5358,0;-4.1824,7.0346,0;-4.8657,6.8526,0;-4.7285,9.0844,0;-5.2298,8.2191,0;-5.4118,8.9024,0;-3.1799,8.7652,0;-4.0452,9.2664,0;-3.3619,9.4484,0;-.0679,8.8905,0;-.9332,8.3892,0;-.7511,9.0725,0;.0694,6.6586,0;.7526,6.4766,0;.9347,7.1599,0;1.1167,7.8432,0;.6154,8.7085,0;1.2987,8.5264,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;3.4979,-.3143,0;2.9992,.5524,0;-1.116,10.4538,0;-.616,9.5878,0;4.5501,1.8672,0;1.299,10.2708,0;

Duplicates CHEMBL104500

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104500.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104500.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104500.sdf

Formula	C₃₅H₅₂O₆S₂
MW	632.91
InChIKey	MLUIKWGKBOPVNM-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	10.21
logP	9.4239
PSA	143.66
MR	182.279
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.86579
PM7_Total_Energy_ev	-7127.13336
PM7_Electronic_Energy_ev	-84972.78235
PM7_Dipole_Debye	2.87847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	561.51
PM7_COSMO_Volue_cubic_ang	825.15
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	2.627445034116755
OPENEYE_Name	2-[2,6-di~{tert}-butyl-3-[1-[3,5-di~{tert}-butyl-4-(carboxymethoxy)phenyl]sulfanyl-1-methyl-ethyl]sulfanyl-phenoxy]acetic acid
SMILES	c1cc(c(c(c1C(C)(C)C)OCC(=O)O)C(C)(C)C)SC(C)(C)Sc2cc(c(c(c2)C(C)(C)C)OCC(=O)O)C(C)(C)C
Canonical_SMILES	OC(=O)COc1c(cc(cc1C(C)(C)C)SC(Sc1ccc(c(c1C(C)(C)C)OCC(=O)O)C(C)(C)C)(C)C)C(C)(C)C
InChI	1/C35H52O6S2/c1-31(2,3)22-15-16-25(28(34(10,11)12)30(22)41-20-27(38)39)43-35(13,14)42-21-17-23(32(4,5)6)29(40-19-26(36)37)24(18-21)33(7,8)9/h15-18H,19-20H2,1-14H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C35H52O6S2/c1-31(2,3)22-15-16-25(28(34(10,11)12)30(22)41-20-27(38)39)43-35(13,14)42-21-17-23(32(4,5)6)29(40-19-26(36)37)24(18-21)33(7,8)9/h15-18H,19-20H2,1-14H3,(H,36,37)(H,38,39)
AuxInfo	1/1/N:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,2,3,4,30,29,12,5,6,7,11,14,13,8,10,9,31,32,33,34,35,37,39,36,38,41,40,43,42/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14)(17,18)(23,24)(32,33)(36,37)(38,39)/F:15,16,17,18,19,20,21,22,23,24,25,26,27,28,1,2,3,4,30,29,12,5,6,7,11,14,13,8,10,9,31,32,33,34,35,39,37,38,36,41,40,43,42/E:(1,2,3)(4,5,6,7,8,9)(10,11,12)(13,14)(17,18)(23,24)(32,33)/rA:95nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d5s8;s6d7;s2d8;s3d4;;;;;;;;;;;;;;;;;s13;s14;s5s15s16s17;s6s18s19s20;s7s21s22s23;s8s24s25s26;s27s28;d13;d14;s13;s14;s9s29;s10s30;s11s35;s12s35;s1;s2;s3;s4;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;s27;s28;s28;s28;s29;s29;s30;s30;s38;s39;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.5996,6.2681,0;-.8646,6.2681,0;;-2.5996,7.2733,0;-.8646,7.2733,0;.8675,1.5027,0;.8675,.4975,0;-1.7321,7.7708,0;0,2.0104,0;-1.7321,5.7604,0;4.1153,.6178,0;0,10.5208,0;1,-1,0;0,-2,0;-1,-1,0;-4.6151,7.2852,0;-4.9791,8.6518,0;-3.6126,9.0158,0;-.5005,8.6399,0;.502,6.9093,0;.866,8.2758,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.366,5.1264,0;-1.366,3.3944,0;3.2485,.119,0;-.866,10.0208,0;0,-1,0;-4.1138,8.1505,0;.0007,7.7746,0;1.735,2.0001,0;-.866,4.2604,0;4.9806,.1165,0;0,11.5208,0;4.1167,1.6178,0;.866,10.0208,0;2.3818,-.3797,0;-1.7321,9.5208,0;0,3.7604,0;-1.7321,4.7604,0;-1.3001,.2469,0;-1.3012,1.7514,0;-3.0333,6.0194,0;-.4308,6.0194,0;1,-.5,0;1,-1.5,0;1.5,-1,0;.5,-2,0;0,-2.5,0;-.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;-5.0477,7.5358,0;-4.1824,7.0346,0;-4.8657,6.8526,0;-4.7285,9.0844,0;-5.2298,8.2191,0;-5.4118,8.9024,0;-3.1799,8.7652,0;-4.0452,9.2664,0;-3.3619,9.4484,0;-.0679,8.8905,0;-.9332,8.3892,0;-.7511,9.0725,0;.0694,6.6586,0;.7526,6.4766,0;.9347,7.1599,0;1.1167,7.8432,0;.6154,8.7085,0;1.2987,8.5264,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;-.933,3.1444,0;-1.799,3.6444,0;-1.616,2.9614,0;3.4979,-.3143,0;2.9992,.5524,0;-1.116,10.4538,0;-.616,9.5878,0;4.5501,1.8672,0;1.299,10.2708,0;
Duplicates	CHEMBL104500
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104500.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104500.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104500.sdf