CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106054 (6350)

Formula C₂₀H₂₆O₂S

MW 330.48

InChIKey SMMXPKZJZODBNO-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.501

PSA 65.54

MR 98.9658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.32494

PM7_Total_Energy_ev -3575.84803

PM7_Electronic_Energy_ev -28722.84426

PM7_Dipole_Debye 1.55031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 356.43

PM7_COSMO_Volue_cubic_ang 443.39

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 8.574

PM7_Global_Hardness_ev 4.287

PM7_Global_Softness_ev 0.2332633543270352

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.07175

PM7_Electrophilicity_ev 2.426256239794728

OPENEYE_Name 7-[5-(3-phenylpropyl)-3-thienyl]heptanoic acid

SMILES c1ccc(cc1)CCCc2cc(cs2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1csc(c1)CCCc1ccccc1

InChI 1/C20H26O2S/c21-20(22)14-7-2-1-4-11-18-15-19(23-16-18)13-8-12-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,1-2,4,7-8,11-14H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H26O2S/c21-20(22)14-7-2-1-4-11-18-15-19(23-16-18)13-8-12-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,1-2,4,7-8,11-14H2,(H,21,22)

AuxInfo 1/1/N:19,20,1,17,2,3,18,16,4,5,13,12,14,15,6,7,8,9,10,11,21,22,23/E:(5,6)(9,10)(21,22)/F:19,20,1,17,2,3,18,16,4,5,13,12,14,15,6,7,8,9,10,11,22,21,23/E:(5,6)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.3133,.9518,0;-4.1112,2.1863,0;1.0015,0,0;-.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;6.1038,-5.5648,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.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;6.3972,-5.9696,0;

Duplicates CHEMBL106054

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106054.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106054.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106054.sdf

Formula	C₂₀H₂₆O₂S
MW	330.48
InChIKey	SMMXPKZJZODBNO-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.501
PSA	65.54
MR	98.9658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.32494
PM7_Total_Energy_ev	-3575.84803
PM7_Electronic_Energy_ev	-28722.84426
PM7_Dipole_Debye	1.55031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	356.43
PM7_COSMO_Volue_cubic_ang	443.39
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	8.574
PM7_Global_Hardness_ev	4.287
PM7_Global_Softness_ev	0.2332633543270352
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.07175
PM7_Electrophilicity_ev	2.426256239794728
OPENEYE_Name	7-[5-(3-phenylpropyl)-3-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2cc(cs2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1csc(c1)CCCc1ccccc1
InChI	1/C20H26O2S/c21-20(22)14-7-2-1-4-11-18-15-19(23-16-18)13-8-12-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,1-2,4,7-8,11-14H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H26O2S/c21-20(22)14-7-2-1-4-11-18-15-19(23-16-18)13-8-12-17-9-5-3-6-10-17/h3,5-6,9-10,15-16H,1-2,4,7-8,11-14H2,(H,21,22)
AuxInfo	1/1/N:19,20,1,17,2,3,18,16,4,5,13,12,14,15,6,7,8,9,10,11,21,22,23/E:(5,6)(9,10)(21,22)/F:19,20,1,17,2,3,18,16,4,5,13,12,14,15,6,7,8,9,10,11,22,21,23/E:(5,6)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.3133,.9518,0;-4.1112,2.1863,0;1.0015,0,0;-.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;6.1038,-5.5648,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.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;6.3972,-5.9696,0;
Duplicates	CHEMBL106054
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106054.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106054.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106054.sdf