CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109060 (9710)

Formula C₁₈H₂₂O₂S

MW 302.43

InChIKey XKXARBZYJRORDH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 4.29

logP 4.7208

PSA 65.54

MR 89.3518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.94226

PM7_Total_Energy_ev -3275.93984

PM7_Electronic_Energy_ev -23835.15569

PM7_Dipole_Debye 1.46343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 343.16

PM7_COSMO_Volue_cubic_ang 394.39

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.4250113490488974

OPENEYE_Name 5-[4-(3-phenylpropyl)-2-thienyl]pentanoic acid

SMILES c1ccc(cc1)CCCc2cc(sc2)CCCCC(=O)O

Canonical_SMILES OC(=O)CCCCc1scc(c1)CCCc1ccccc1

InChI 1/C18H22O2S/c19-18(20)12-5-4-11-17-13-16(14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O2S/c19-18(20)12-5-4-11-17-13-16(14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,19,20,21/E:(2,3)(7,8)(19,20)/F:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,20,19,21/E:(2,3)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s13;s14;s15s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;1.3133,.9518,0;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;-5.0624,2.4949,0;2.7619,-2.4292,0;1.5883,-.8097,0;-1.2577,1.2604,0;-4.1112,2.1863,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-5.2707,3.473,0;-5.8053,1.8255,0;.5008,1.5426,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;1.789,1.1056,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-3.9569,2.6619,0;-4.2655,1.7107,0;1.7703,-1.9129,0;2.58,-1.326,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-6.2809,1.9798,0;

Duplicates CHEMBL109060

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109060.sdf

Formula	C₁₈H₂₂O₂S
MW	302.43
InChIKey	XKXARBZYJRORDH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	4.29
logP	4.7208
PSA	65.54
MR	89.3518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.94226
PM7_Total_Energy_ev	-3275.93984
PM7_Electronic_Energy_ev	-23835.15569
PM7_Dipole_Debye	1.46343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	343.16
PM7_COSMO_Volue_cubic_ang	394.39
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.4250113490488974
OPENEYE_Name	5-[4-(3-phenylpropyl)-2-thienyl]pentanoic acid
SMILES	c1ccc(cc1)CCCc2cc(sc2)CCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCc1scc(c1)CCCc1ccccc1
InChI	1/C18H22O2S/c19-18(20)12-5-4-11-17-13-16(14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O2S/c19-18(20)12-5-4-11-17-13-16(14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,19,20,21/E:(2,3)(7,8)(19,20)/F:1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,20,19,21/E:(2,3)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s13;s14;s15s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;1.3133,.9518,0;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;-5.0624,2.4949,0;2.7619,-2.4292,0;1.5883,-.8097,0;-1.2577,1.2604,0;-4.1112,2.1863,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-5.2707,3.473,0;-5.8053,1.8255,0;.5008,1.5426,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;1.789,1.1056,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.412,.7848,0;-1.1034,1.736,0;-3.9569,2.6619,0;-4.2655,1.7107,0;1.7703,-1.9129,0;2.58,-1.326,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-6.2809,1.9798,0;
Duplicates	CHEMBL109060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109060.sdf