CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105816 (6057)

Formula C₂₀H₂₆O₂S

MW 330.48

InChIKey IRDGBCBHZFINFP-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 5.28

logP 5.501

PSA 65.54

MR 98.9658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.6693

PM7_Total_Energy_ev -3575.83326

PM7_Electronic_Energy_ev -29265.29504

PM7_Dipole_Debye 1.49643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 342.53

PM7_COSMO_Volue_cubic_ang 441.57

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.5425

PM7_Electronigativity_ev 4.5425

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.401292476434307

OPENEYE_Name 7-[4-(3-phenylpropyl)-2-thienyl]heptanoic acid

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

Canonical_SMILES OC(=O)CCCCCCc1scc(c1)CCCc1ccccc1

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

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

AuxInfo 1/1/N:19,20,1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,21,22,23/E:(4,5)(9,10)(21,22)/F:19,20,1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,22,21,23/E:(4,5)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;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;s20;s20;s22;/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;-6.9648,3.1122,0;2.7619,-2.4292,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.0136,2.8036,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-5.0624,2.4949,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-7.1731,4.0902,0;-7.7077,2.4427,0;.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;-5.8593,3.2791,0;-6.1679,2.328,0;1.7703,-1.9129,0;2.58,-1.326,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-4.9081,2.9705,0;-5.2167,2.0193,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-8.1832,2.5971,0;

Duplicates CHEMBL105816

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105816.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105816.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105816.sdf

Formula	C₂₀H₂₆O₂S
MW	330.48
InChIKey	IRDGBCBHZFINFP-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	5.28
logP	5.501
PSA	65.54
MR	98.9658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.6693
PM7_Total_Energy_ev	-3575.83326
PM7_Electronic_Energy_ev	-29265.29504
PM7_Dipole_Debye	1.49643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	342.53
PM7_COSMO_Volue_cubic_ang	441.57
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.5425
PM7_Electronigativity_ev	4.5425
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.401292476434307
OPENEYE_Name	7-[4-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2cc(sc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1scc(c1)CCCc1ccccc1
InChI	1/C20H26O2S/c21-20(22)14-7-2-1-6-13-19-15-18(16-23-19)12-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)/f/h21H
InChI_3D	1S/C20H26O2S/c21-20(22)14-7-2-1-6-13-19-15-18(16-23-19)12-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16H,1-2,6-8,11-14H2,(H,21,22)
AuxInfo	1/1/N:19,20,1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,21,22,23/E:(4,5)(9,10)(21,22)/F:19,20,1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,22,21,23/E:(4,5)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;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;s20;s20;s22;/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;-6.9648,3.1122,0;2.7619,-2.4292,0;1.5883,-.8097,0;-1.2577,1.2604,0;-6.0136,2.8036,0;2.1751,-1.6195,0;-2.2089,1.5691,0;-5.0624,2.4949,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-7.1731,4.0902,0;-7.7077,2.4427,0;.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;-5.8593,3.2791,0;-6.1679,2.328,0;1.7703,-1.9129,0;2.58,-1.326,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-4.9081,2.9705,0;-5.2167,2.0193,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-8.1832,2.5971,0;
Duplicates	CHEMBL105816
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105816.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105816.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105816.sdf