CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107781 (8328)

Formula C₂₀H₂₆O₃S

MW 346.48

InChIKey AMKKYYBUIIENSF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 5.2066

PSA 85.77

MR 100.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.60367

PM7_Total_Energy_ev -3871.25533

PM7_Electronic_Energy_ev -31457.30463

PM7_Dipole_Debye 2.70349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.301

PM7_COSMO_Area_square_ang 359.61

PM7_COSMO_Volue_cubic_ang 452.8

PM7_Electron_Affinity_ev 0.301

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.4550669465826918

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

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

Canonical_SMILES OC(=O)CCCCCCc1csc(c1)CCCc1ccc(cc1)O

InChI 1/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,22,21,23,24/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,22,23,21,24/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;s7;s8;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s9;s11;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;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;-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;-6.9747,3.1154,0;6.1038,-5.5648,0;.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;-3.0057,2.3533,0;-3.3144,1.4021,0;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;-7.3461,2.7807,0;6.3972,-5.9696,0;

Duplicates CHEMBL107781

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107781.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107781.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107781.sdf

Formula	C₂₀H₂₆O₃S
MW	346.48
InChIKey	AMKKYYBUIIENSF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	5.2066
PSA	85.77
MR	100.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.60367
PM7_Total_Energy_ev	-3871.25533
PM7_Electronic_Energy_ev	-31457.30463
PM7_Dipole_Debye	2.70349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.301
PM7_COSMO_Area_square_ang	359.61
PM7_COSMO_Volue_cubic_ang	452.8
PM7_Electron_Affinity_ev	0.301
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.4550669465826918
OPENEYE_Name	7-[5-[3-(4-hydroxyphenyl)propyl]-3-thienyl]heptanoic acid
SMILES	c1cc(ccc1CCCc2cc(cs2)CCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCc1csc(c1)CCCc1ccc(cc1)O
InChI	1/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,22,21,23,24/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,22,23,21,24/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;s7;s8;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s9;s11;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;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;-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;-6.9747,3.1154,0;6.1038,-5.5648,0;.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;-3.0057,2.3533,0;-3.3144,1.4021,0;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;-7.3461,2.7807,0;6.3972,-5.9696,0;
Duplicates	CHEMBL107781
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107781.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107781.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107781.sdf