CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110243 (11063)

Formula C₂₃H₃₂O₂S

MW 372.56

InChIKey XUGZZPICKDLWKX-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 12

Unbranched_Chain 5

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 6.43

logP 6.4455

PSA 65.54

MR 113.286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.71721

PM7_Total_Energy_ev -4025.95

PM7_Electronic_Energy_ev -35193.82315

PM7_Dipole_Debye 1.51401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.06

PM7_COSMO_Area_square_ang 403.76

PM7_COSMO_Volue_cubic_ang 507.13

PM7_Electron_Affinity_ev 0.06

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.3715

PM7_Electronigativity_ev 4.3715

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.216167488113186

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

SMILES c1ccc(cc1)CCCc2cc(sc2CCCCCC(C(=O)O)(C)C)C

Canonical_SMILES Cc1sc(c(c1)CCCc1ccccc1)CCCCCC(C(=O)O)(C)C

InChI 1/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25)

AuxInfo 1/1/N:12,13,14,1,20,2,3,19,21,18,4,5,15,16,17,22,6,9,7,8,10,11,23,24,25,26/E:(2,3)(6,7)(11,12)(24,25)/F:12,13,14,1,20,2,3,19,21,18,4,5,15,16,17,22,6,9,7,8,10,11,23,25,24,26/E:(2,3)(6,7)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s9;;;s7;s8;s10;s15s16;s17;s19;s20;s21;s11s13s14s22;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;7.3299,1.8464,0;-1.2577,1.2604,0;7.9737,3.1056,0;6.7145,3.7494,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;5.1193,2.1825,0;6.0707,2.4902,0;7.0222,2.7979,0;8.3078,1.6371,0;6.6597,1.1042,0;.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;8.1276,2.6298,0;7.8199,3.5813,0;8.4495,3.2594,0;7.1903,3.9032,0;6.2388,3.5955,0;6.5607,4.2251,0;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;1.7703,-1.9129,0;2.58,-1.326,0;3.3701,1.0914,0;3.0624,2.0429,0;4.3216,1.3991,0;4.0139,2.3506,0;5.2731,1.7068,0;4.9654,2.6583,0;6.2246,2.0145,0;5.9169,2.966,0;6.8136,.6285,0;

Duplicates CHEMBL110243

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110243.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110243.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110243.sdf

Formula	C₂₃H₃₂O₂S
MW	372.56
InChIKey	XUGZZPICKDLWKX-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	12
Unbranched_Chain	5
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	6.43
logP	6.4455
PSA	65.54
MR	113.286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.71721
PM7_Total_Energy_ev	-4025.95
PM7_Electronic_Energy_ev	-35193.82315
PM7_Dipole_Debye	1.51401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.06
PM7_COSMO_Area_square_ang	403.76
PM7_COSMO_Volue_cubic_ang	507.13
PM7_Electron_Affinity_ev	0.06
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.3715
PM7_Electronigativity_ev	4.3715
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.216167488113186
OPENEYE_Name	2,2-dimethyl-7-[5-methyl-3-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2cc(sc2CCCCCC(C(=O)O)(C)C)C
Canonical_SMILES	Cc1sc(c(c1)CCCc1ccccc1)CCCCCC(C(=O)O)(C)C
InChI	1/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H32O2S/c1-18-17-20(14-10-13-19-11-6-4-7-12-19)21(26-18)15-8-5-9-16-23(2,3)22(24)25/h4,6-7,11-12,17H,5,8-10,13-16H2,1-3H3,(H,24,25)
AuxInfo	1/1/N:12,13,14,1,20,2,3,19,21,18,4,5,15,16,17,22,6,9,7,8,10,11,23,24,25,26/E:(2,3)(6,7)(11,12)(24,25)/F:12,13,14,1,20,2,3,19,21,18,4,5,15,16,17,22,6,9,7,8,10,11,23,25,24,26/E:(2,3)(6,7)(11,12)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;d8;;s9;;;s7;s8;s10;s15s16;s17;s19;s20;s21;s11s13s14s22;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/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;7.3299,1.8464,0;-1.2577,1.2604,0;7.9737,3.1056,0;6.7145,3.7494,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;5.1193,2.1825,0;6.0707,2.4902,0;7.0222,2.7979,0;8.3078,1.6371,0;6.6597,1.1042,0;.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;8.1276,2.6298,0;7.8199,3.5813,0;8.4495,3.2594,0;7.1903,3.9032,0;6.2388,3.5955,0;6.5607,4.2251,0;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;1.7703,-1.9129,0;2.58,-1.326,0;3.3701,1.0914,0;3.0624,2.0429,0;4.3216,1.3991,0;4.0139,2.3506,0;5.2731,1.7068,0;4.9654,2.6583,0;6.2246,2.0145,0;5.9169,2.966,0;6.8136,.6285,0;
Duplicates	CHEMBL110243
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110243.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110243.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110243.sdf