CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106055 (6351)

Formula C₁₉H₂₄O₂S

MW 316.46

InChIKey CXDJEXHSQMPXCU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 4.79

logP 5.1109

PSA 65.54

MR 94.1588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.07934

PM7_Total_Energy_ev -3425.85589

PM7_Electronic_Energy_ev -26434.71318

PM7_Dipole_Debye 1.66159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.199

PM7_COSMO_Area_square_ang 344.86

PM7_COSMO_Volue_cubic_ang 421.56

PM7_Electron_Affinity_ev 0.199

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 2.3448735843549326

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

SMILES c1ccc(cc1)CCc2cc(cs2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1csc(c1)CCc1ccccc1

InChI 1/C19H24O2S/c20-19(21)11-7-2-1-4-10-17-14-18(22-15-17)13-12-16-8-5-3-6-9-16/h3,5-6,8-9,14-15H,1-2,4,7,10-13H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O2S/c20-19(21)11-7-2-1-4-10-17-14-18(22-15-17)13-12-16-8-5-3-6-9-16/h3,5-6,8-9,14-15H,1-2,4,7,10-13H2,(H,20,21)

AuxInfo 1/1/N:18,19,1,16,2,3,17,4,5,13,15,12,14,6,7,8,9,10,11,20,21,22/E:(5,6)(8,9)(20,21)/F:18,19,1,16,2,3,17,4,5,13,15,12,14,6,7,8,9,10,11,21,20,22/E:(5,6)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10s12;s11;s13;s15;s16;s17s18;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;s21;/rC:-5.0723,2.4981,0;-4.3314,3.1697,0;-4.8668,1.5194,0;-3.3752,2.8595,0;-3.9107,1.2092,0;;1.3133,.9518,0;-3.1601,1.8777,0;1.0015,0,0;-.3065,.9518,0;5.1092,-5.6681,0;-2.2089,1.5691,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.5224,-4.8584,0;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;-5.5479,2.6525,0;-4.4362,3.6586,0;-5.2387,1.1853,0;-3.0048,3.1953,0;-3.808,.7199,0;-.2944,-.4041,0;1.789,1.1056,0;-2.0546,2.0446,0;-2.3632,1.0935,0;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;2.58,-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 CHEMBL106055

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106055.sdf

Formula	C₁₉H₂₄O₂S
MW	316.46
InChIKey	CXDJEXHSQMPXCU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	4.79
logP	5.1109
PSA	65.54
MR	94.1588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.07934
PM7_Total_Energy_ev	-3425.85589
PM7_Electronic_Energy_ev	-26434.71318
PM7_Dipole_Debye	1.66159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.199
PM7_COSMO_Area_square_ang	344.86
PM7_COSMO_Volue_cubic_ang	421.56
PM7_Electron_Affinity_ev	0.199
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	2.3448735843549326
OPENEYE_Name	7-[5-(2-phenylethyl)-3-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCc2cc(cs2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1csc(c1)CCc1ccccc1
InChI	1/C19H24O2S/c20-19(21)11-7-2-1-4-10-17-14-18(22-15-17)13-12-16-8-5-3-6-9-16/h3,5-6,8-9,14-15H,1-2,4,7,10-13H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O2S/c20-19(21)11-7-2-1-4-10-17-14-18(22-15-17)13-12-16-8-5-3-6-9-16/h3,5-6,8-9,14-15H,1-2,4,7,10-13H2,(H,20,21)
AuxInfo	1/1/N:18,19,1,16,2,3,17,4,5,13,15,12,14,6,7,8,9,10,11,20,21,22/E:(5,6)(8,9)(20,21)/F:18,19,1,16,2,3,17,4,5,13,15,12,14,6,7,8,9,10,11,21,20,22/E:(5,6)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10s12;s11;s13;s15;s16;s17s18;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;s21;/rC:-5.0723,2.4981,0;-4.3314,3.1697,0;-4.8668,1.5194,0;-3.3752,2.8595,0;-3.9107,1.2092,0;;1.3133,.9518,0;-3.1601,1.8777,0;1.0015,0,0;-.3065,.9518,0;5.1092,-5.6681,0;-2.2089,1.5691,0;1.5883,-.8097,0;-1.2577,1.2604,0;4.5224,-4.8584,0;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;-5.5479,2.6525,0;-4.4362,3.6586,0;-5.2387,1.1853,0;-3.0048,3.1953,0;-3.808,.7199,0;-.2944,-.4041,0;1.789,1.1056,0;-2.0546,2.0446,0;-2.3632,1.0935,0;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;2.58,-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	CHEMBL106055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106055.sdf