CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110271 (11104)

Formula C₂₀H₂₆O₂S

MW 330.48

InChIKey IYZPDXXSVHOLTH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

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 5.22

logP 5.501

PSA 65.54

MR 98.9658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.82032

PM7_Total_Energy_ev -3575.84529

PM7_Electronic_Energy_ev -29240.7843

PM7_Dipole_Debye 2.04249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 343.67

PM7_COSMO_Volue_cubic_ang 437.1

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.647

PM7_Electronigativity_ev 4.647

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.461765731874145

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

SMILES c1ccc(cc1)CCCc2ccc(s2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(s1)CCCc1ccccc1

InChI 1/C20H26O2S/c21-20(22)14-7-2-1-6-12-18-15-16-19(23-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)/f/h21H

InChI_3D 1S/C20H26O2S/c21-20(22)14-7-2-1-6-12-18-15-16-19(23-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)

AuxInfo 1/1/N:19,20,1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,21,22,23/E:(4,5)(9,10)(21,22)/F:19,20,1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,22,21,23/E:(4,5)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-2.2089,1.5691,0;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;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;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 CHEMBL110271

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110271.sdf

Formula	C₂₀H₂₆O₂S
MW	330.48
InChIKey	IYZPDXXSVHOLTH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
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	5.22
logP	5.501
PSA	65.54
MR	98.9658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.82032
PM7_Total_Energy_ev	-3575.84529
PM7_Electronic_Energy_ev	-29240.7843
PM7_Dipole_Debye	2.04249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	343.67
PM7_COSMO_Volue_cubic_ang	437.1
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.647
PM7_Electronigativity_ev	4.647
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.461765731874145
OPENEYE_Name	7-[5-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2ccc(s2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(s1)CCCc1ccccc1
InChI	1/C20H26O2S/c21-20(22)14-7-2-1-6-12-18-15-16-19(23-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H26O2S/c21-20(22)14-7-2-1-6-12-18-15-16-19(23-18)13-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)
AuxInfo	1/1/N:19,20,1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,21,22,23/E:(4,5)(9,10)(21,22)/F:19,20,1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,22,21,23/E:(4,5)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-2.2089,1.5691,0;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;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.2944,-.4041,0;1.2949,-.4049,0;-3.0057,2.3533,0;-3.3144,1.4021,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;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	CHEMBL110271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110271.sdf