CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110708 (11582)

Formula C₂₁H₂₈O₂S

MW 344.51

InChIKey KLFUWYTYDFTCPX-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

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 5.52

logP 5.8094

PSA 65.54

MR 103.932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.10568

PM7_Total_Energy_ev -3726.00441

PM7_Electronic_Energy_ev -31486.46817

PM7_Dipole_Debye 2.18801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.149

PM7_COSMO_Area_square_ang 361.01

PM7_COSMO_Volue_cubic_ang 459.76

PM7_Electron_Affinity_ev 0.149

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.4595

PM7_Electronigativity_ev 4.4595

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.3068252232919613

OPENEYE_Name 7-[5-methyl-3-(3-phenylpropyl)-2-thienyl]heptanoic acid

SMILES c1ccc(cc1)CCCc2cc(sc2CCCCCCC(=O)O)C

Canonical_SMILES OC(=O)CCCCCCc1sc(cc1CCCc1ccccc1)C

InChI 1/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23)

AuxInfo 1/1/N:12,20,21,1,2,3,18,19,17,4,5,13,14,15,16,6,9,7,8,10,11,22,23,24/E:(5,6)(10,11)(22,23)/F:12,20,21,1,2,3,18,19,17,4,5,13,14,15,16,6,9,7,8,10,11,23,22,24/E:(5,6)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s9;s7;s8;s10;s11;s13s14;s15;s16;s18;s19s20;d11;s11;s9s10;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:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-1.2577,1.2604,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;7.0222,2.7979,0;2.1751,-1.6195,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;8.183,4.0834,0;.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;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;1.7703,-1.9129,0;2.58,-1.326,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;

Duplicates CHEMBL110708

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110708.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110708.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110708.sdf

Formula	C₂₁H₂₈O₂S
MW	344.51
InChIKey	KLFUWYTYDFTCPX-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
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	5.52
logP	5.8094
PSA	65.54
MR	103.932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.10568
PM7_Total_Energy_ev	-3726.00441
PM7_Electronic_Energy_ev	-31486.46817
PM7_Dipole_Debye	2.18801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.149
PM7_COSMO_Area_square_ang	361.01
PM7_COSMO_Volue_cubic_ang	459.76
PM7_Electron_Affinity_ev	0.149
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.4595
PM7_Electronigativity_ev	4.4595
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.3068252232919613
OPENEYE_Name	7-[5-methyl-3-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2cc(sc2CCCCCCC(=O)O)C
Canonical_SMILES	OC(=O)CCCCCCc1sc(cc1CCCc1ccccc1)C
InChI	1/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H28O2S/c1-17-16-19(13-9-12-18-10-5-4-6-11-18)20(24-17)14-7-2-3-8-15-21(22)23/h4-6,10-11,16H,2-3,7-9,12-15H2,1H3,(H,22,23)
AuxInfo	1/1/N:12,20,21,1,2,3,18,19,17,4,5,13,14,15,16,6,9,7,8,10,11,22,23,24/E:(5,6)(10,11)(22,23)/F:12,20,21,1,2,3,18,19,17,4,5,13,14,15,16,6,9,7,8,10,11,23,22,24/E:(5,6)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s9;s7;s8;s10;s11;s13s14;s15;s16;s18;s19s20;d11;s11;s9s10;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:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;3.3487,-3.2389,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-1.2577,1.2604,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;7.0222,2.7979,0;2.1751,-1.6195,0;3.2163,1.5672,0;6.0707,2.4902,0;4.1678,1.8749,0;5.1193,2.1825,0;8.7159,2.4354,0;8.183,4.0834,0;.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;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;1.7703,-1.9129,0;2.58,-1.326,0;3.0624,2.0429,0;3.3701,1.0914,0;6.2246,2.0145,0;5.9169,2.966,0;4.0139,2.3506,0;4.3216,1.3991,0;5.2731,1.7068,0;4.9654,2.6583,0;8.6587,4.2373,0;
Duplicates	CHEMBL110708
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110708.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110708.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110708.sdf