CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110662 (11531)

Formula C₂₁H₂₈O₃S

MW 360.51

InChIKey JDURCVZZEVJJDP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.5096

PSA 74.77

MR 105.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.24587

PM7_Total_Energy_ev -4020.74817

PM7_Electronic_Energy_ev -33611.92346

PM7_Dipole_Debye 2.47339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 377.54

PM7_COSMO_Volue_cubic_ang 474.3

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.5295

PM7_Electronigativity_ev 4.5295

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.402666617870945

OPENEYE_Name 7-[5-[3-(4-methoxyphenyl)propyl]-3-thienyl]heptanoic acid

SMILES c1cc(ccc1CCCc2cc(cs2)CCCCCCC(=O)O)OC

Canonical_SMILES COc1ccc(cc1)CCCc1scc(c1)CCCCCCC(=O)O

InChI 1/C21H28O3S/c1-24-19-13-11-17(12-14-19)8-6-9-20-15-18(16-25-20)7-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H28O3S/c1-24-19-13-11-17(12-14-19)8-6-9-20-15-18(16-25-20)7-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)

AuxInfo 1/1/N:12,20,21,18,19,17,14,13,15,16,1,2,3,4,5,6,7,8,9,10,11,22,23,24,25/E:(11,12)(13,14)(22,23)/F:12,20,21,18,19,17,14,13,15,16,1,2,3,4,5,6,7,8,9,10,11,23,22,24,25/E:(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;s7;s8;s10;s11;s13s15;s14;s16;s18;s19s20;d11;s11;s9s12;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-4.8522,1.5147,0;-4.3167,3.165,0;-5.8083,1.8249,0;-5.2728,3.4752,0;;1.3133,.9518,0;-4.1112,2.1863,0;1.0015,0,0;-6.0235,2.8068,0;-.3065,.9518,0;5.1092,-5.6681,0;-7.7175,2.446,0;-3.1601,1.8777,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.5224,-4.8584,0;-2.2089,1.5691,0;2.1751,-1.6195,0;3.9355,-4.0486,0;2.7619,-2.4292,0;3.3487,-3.2389,0;4.7013,-6.5811,0;6.1038,-5.5648,0;-6.9747,3.1154,0;.5008,1.5426,0;-4.7473,1.0258,0;-3.9448,3.4992,0;-6.1788,1.4891,0;-5.3756,3.9646,0;-.2944,-.4041,0;1.789,1.1056,0;-7.3828,2.0745,0;-8.0523,2.8174,0;-8.089,2.1112,0;-3.3144,1.4021,0;-3.0057,2.3533,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;4.1175,-5.1518,0;4.9272,-4.565,0;-2.0546,2.0446,0;-2.3632,1.0935,0;2.58,-1.326,0;1.7703,-1.9129,0;3.5307,-4.342,0;4.3404,-3.7552,0;3.1668,-2.1358,0;2.3571,-2.7226,0;2.9439,-3.5323,0;3.7536,-2.9455,0;6.3972,-5.9696,0;

Duplicates CHEMBL110662

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110662.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110662.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110662.sdf

Formula	C₂₁H₂₈O₃S
MW	360.51
InChIKey	JDURCVZZEVJJDP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.5096
PSA	74.77
MR	105.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.24587
PM7_Total_Energy_ev	-4020.74817
PM7_Electronic_Energy_ev	-33611.92346
PM7_Dipole_Debye	2.47339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	377.54
PM7_COSMO_Volue_cubic_ang	474.3
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.5295
PM7_Electronigativity_ev	4.5295
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.402666617870945
OPENEYE_Name	7-[5-[3-(4-methoxyphenyl)propyl]-3-thienyl]heptanoic acid
SMILES	c1cc(ccc1CCCc2cc(cs2)CCCCCCC(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCCc1scc(c1)CCCCCCC(=O)O
InChI	1/C21H28O3S/c1-24-19-13-11-17(12-14-19)8-6-9-20-15-18(16-25-20)7-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H28O3S/c1-24-19-13-11-17(12-14-19)8-6-9-20-15-18(16-25-20)7-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)
AuxInfo	1/1/N:12,20,21,18,19,17,14,13,15,16,1,2,3,4,5,6,7,8,9,10,11,22,23,24,25/E:(11,12)(13,14)(22,23)/F:12,20,21,18,19,17,14,13,15,16,1,2,3,4,5,6,7,8,9,10,11,23,22,24,25/E:(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;;s7;s8;s10;s11;s13s15;s14;s16;s18;s19s20;d11;s11;s9s12;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-4.8522,1.5147,0;-4.3167,3.165,0;-5.8083,1.8249,0;-5.2728,3.4752,0;;1.3133,.9518,0;-4.1112,2.1863,0;1.0015,0,0;-6.0235,2.8068,0;-.3065,.9518,0;5.1092,-5.6681,0;-7.7175,2.446,0;-3.1601,1.8777,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.5224,-4.8584,0;-2.2089,1.5691,0;2.1751,-1.6195,0;3.9355,-4.0486,0;2.7619,-2.4292,0;3.3487,-3.2389,0;4.7013,-6.5811,0;6.1038,-5.5648,0;-6.9747,3.1154,0;.5008,1.5426,0;-4.7473,1.0258,0;-3.9448,3.4992,0;-6.1788,1.4891,0;-5.3756,3.9646,0;-.2944,-.4041,0;1.789,1.1056,0;-7.3828,2.0745,0;-8.0523,2.8174,0;-8.089,2.1112,0;-3.3144,1.4021,0;-3.0057,2.3533,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;4.1175,-5.1518,0;4.9272,-4.565,0;-2.0546,2.0446,0;-2.3632,1.0935,0;2.58,-1.326,0;1.7703,-1.9129,0;3.5307,-4.342,0;4.3404,-3.7552,0;3.1668,-2.1358,0;2.3571,-2.7226,0;2.9439,-3.5323,0;3.7536,-2.9455,0;6.3972,-5.9696,0;
Duplicates	CHEMBL110662
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110662.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110662.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110662.sdf