CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110447 (11294)

Formula C₁₉H₂₄O₂S

MW 316.46

InChIKey XHDLQTBEDHCYHS-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 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 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 -81.23734

PM7_Total_Energy_ev -3425.93778

PM7_Electronic_Energy_ev -27081.08007

PM7_Dipole_Debye 2.28967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 329.32

PM7_COSMO_Volue_cubic_ang 419.16

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.340594920097982

OPENEYE_Name 6-[4-(3-phenylpropyl)-2-thienyl]hexanoic acid

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

Canonical_SMILES OC(=O)CCCCCc1scc(c1)CCCc1ccccc1

InChI 1/C19H24O2S/c20-19(21)13-6-2-5-12-18-14-17(15-22-18)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15H,2,5-7,10-13H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O2S/c20-19(21)13-6-2-5-12-18-14-17(15-22-18)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15H,2,5-7,10-13H2,(H,20,21)

AuxInfo 1/1/N:1,19,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,20,21,22/E:(3,4)(8,9)(20,21)/F:1,19,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,21,20,22/E:(3,4)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s13;s14;s15;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: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;-6.0136,2.8036,0;2.7619,-2.4292,0;1.5883,-.8097,0;-1.2577,1.2604,0;-5.0624,2.4949,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-4.1112,2.1863,0;-3.1601,1.8777,0;-6.2219,3.7816,0;-6.7565,2.1341,0;.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;-4.9081,2.9705,0;-5.2167,2.0193,0;1.7703,-1.9129,0;2.58,-1.326,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-7.2321,2.2884,0;

Duplicates CHEMBL110447

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110447.sdf

Formula	C₁₉H₂₄O₂S
MW	316.46
InChIKey	XHDLQTBEDHCYHS-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	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	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	-81.23734
PM7_Total_Energy_ev	-3425.93778
PM7_Electronic_Energy_ev	-27081.08007
PM7_Dipole_Debye	2.28967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	329.32
PM7_COSMO_Volue_cubic_ang	419.16
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.340594920097982
OPENEYE_Name	6-[4-(3-phenylpropyl)-2-thienyl]hexanoic acid
SMILES	c1ccc(cc1)CCCc2cc(sc2)CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCc1scc(c1)CCCc1ccccc1
InChI	1/C19H24O2S/c20-19(21)13-6-2-5-12-18-14-17(15-22-18)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15H,2,5-7,10-13H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O2S/c20-19(21)13-6-2-5-12-18-14-17(15-22-18)11-7-10-16-8-3-1-4-9-16/h1,3-4,8-9,14-15H,2,5-7,10-13H2,(H,20,21)
AuxInfo	1/1/N:1,19,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,20,21,22/E:(3,4)(8,9)(20,21)/F:1,19,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,21,20,22/E:(3,4)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s13;s14;s15;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: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;-6.0136,2.8036,0;2.7619,-2.4292,0;1.5883,-.8097,0;-1.2577,1.2604,0;-5.0624,2.4949,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-4.1112,2.1863,0;-3.1601,1.8777,0;-6.2219,3.7816,0;-6.7565,2.1341,0;.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;-4.9081,2.9705,0;-5.2167,2.0193,0;1.7703,-1.9129,0;2.58,-1.326,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-7.2321,2.2884,0;
Duplicates	CHEMBL110447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110447.sdf