CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109015 (9661)

Formula C₂₀H₂₅ClO₂S

MW 364.93

InChIKey FKMBIKUSMNUQPZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

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 5.9

logP 6.1544

PSA 65.54

MR 103.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.33412

PM7_Total_Energy_ev -3829.42759

PM7_Electronic_Energy_ev -31054.19139

PM7_Dipole_Debye 3.39646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.369

PM7_COSMO_Area_square_ang 368.12

PM7_COSMO_Volue_cubic_ang 469.87

PM7_Electron_Affinity_ev 0.369

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -4.653

PM7_Electronigativity_ev 4.653

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 2.526891806722689

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

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

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

InChI 1/C20H25ClO2S/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/h10-15H,1-9H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H25ClO2S/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/h10-15H,1-9H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,24,21,22,23/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,24,22,21,23/E:(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;s7;s8;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s11;s6s10;s9;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;/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;6.1038,-5.5648,0;.5008,1.5426,0;-6.9747,3.1154,0;-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;6.3972,-5.9696,0;

Duplicates CHEMBL109015

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109015.sdf

Formula	C₂₀H₂₅ClO₂S
MW	364.93
InChIKey	FKMBIKUSMNUQPZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
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	5.9
logP	6.1544
PSA	65.54
MR	103.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.33412
PM7_Total_Energy_ev	-3829.42759
PM7_Electronic_Energy_ev	-31054.19139
PM7_Dipole_Debye	3.39646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.369
PM7_COSMO_Area_square_ang	368.12
PM7_COSMO_Volue_cubic_ang	469.87
PM7_Electron_Affinity_ev	0.369
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-4.653
PM7_Electronigativity_ev	4.653
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	2.526891806722689
OPENEYE_Name	7-[5-[3-(4-chlorophenyl)propyl]-3-thienyl]heptanoic acid
SMILES	c1cc(ccc1CCCc2cc(cs2)CCCCCCC(=O)O)Cl
Canonical_SMILES	OC(=O)CCCCCCc1csc(c1)CCCc1ccc(cc1)Cl
InChI	1/C20H25ClO2S/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/h10-15H,1-9H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H25ClO2S/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/h10-15H,1-9H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,24,21,22,23/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,13,12,14,15,1,2,3,4,5,6,7,8,9,10,11,24,22,21,23/E:(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s5d6;s3d4;d5;;s7;s8;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s11;s6s10;s9;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;/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;6.1038,-5.5648,0;.5008,1.5426,0;-6.9747,3.1154,0;-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;6.3972,-5.9696,0;
Duplicates	CHEMBL109015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109015.sdf