CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106403 (6742)

Formula C₂₀H₂₆O₃S

MW 346.48

InChIKey ASUJAYPHKLXKKQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.2066

PSA 85.77

MR 100.989

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.13373

PM7_Total_Energy_ev -3871.25375

PM7_Electronic_Energy_ev -31446.6492

PM7_Dipole_Debye 3.22971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.273

PM7_COSMO_Area_square_ang 352.6

PM7_COSMO_Volue_cubic_ang 452.49

PM7_Electron_Affinity_ev 0.273

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.729

PM7_Global_Hardness_ev 4.3645

PM7_Global_Softness_ev 0.2291213197388017

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.091125

PM7_Electrophilicity_ev 2.4637880914194064

OPENEYE_Name 7-[5-[3-(4-hydroxyphenyl)propyl]-2-thienyl]heptanoic acid

SMILES c1cc(ccc1CCCc2ccc(s2)CCCCCCC(=O)O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(s1)CCCc1ccc(cc1)O

InChI 1/C20H26O3S/c21-17-12-10-16(11-13-17)6-5-8-19-15-14-18(24-19)7-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H26O3S/c21-17-12-10-16(11-13-17)6-5-8-19-15-14-18(24-19)7-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,16,12,14,13,15,1,2,3,4,6,5,7,8,10,9,11,22,21,23,24/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,12,14,13,15,1,2,3,4,6,5,7,8,10,9,11,22,23,21,24/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7;s9;s10;s11;s12s13;s14;s15;s17;s18s19;d11;s8;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-4.8522,1.5147,0;-4.3167,3.165,0;-5.8083,1.8249,0;-5.2728,3.4752,0;;1.0015,0,0;-4.1112,2.1863,0;-6.0235,2.8068,0;-.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;-6.9747,3.1154,0;8.183,4.0834,0;.5008,1.5426,0;-4.7473,1.0258,0;-3.9448,3.4992,0;-6.1788,1.4891,0;-5.3756,3.9646,0;-.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;-7.3461,2.7807,0;8.6587,4.2373,0;

Duplicates CHEMBL106403

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106403.sdf

Formula	C₂₀H₂₆O₃S
MW	346.48
InChIKey	ASUJAYPHKLXKKQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.2066
PSA	85.77
MR	100.989
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.13373
PM7_Total_Energy_ev	-3871.25375
PM7_Electronic_Energy_ev	-31446.6492
PM7_Dipole_Debye	3.22971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.273
PM7_COSMO_Area_square_ang	352.6
PM7_COSMO_Volue_cubic_ang	452.49
PM7_Electron_Affinity_ev	0.273
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.729
PM7_Global_Hardness_ev	4.3645
PM7_Global_Softness_ev	0.2291213197388017
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.091125
PM7_Electrophilicity_ev	2.4637880914194064
OPENEYE_Name	7-[5-[3-(4-hydroxyphenyl)propyl]-2-thienyl]heptanoic acid
SMILES	c1cc(ccc1CCCc2ccc(s2)CCCCCCC(=O)O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(s1)CCCc1ccc(cc1)O
InChI	1/C20H26O3S/c21-17-12-10-16(11-13-17)6-5-8-19-15-14-18(24-19)7-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H26O3S/c21-17-12-10-16(11-13-17)6-5-8-19-15-14-18(24-19)7-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,16,12,14,13,15,1,2,3,4,6,5,7,8,10,9,11,22,21,23,24/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,12,14,13,15,1,2,3,4,6,5,7,8,10,9,11,22,23,21,24/E:(10,11)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s7;s9;s10;s11;s12s13;s14;s15;s17;s18s19;d11;s8;s11;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-4.8522,1.5147,0;-4.3167,3.165,0;-5.8083,1.8249,0;-5.2728,3.4752,0;;1.0015,0,0;-4.1112,2.1863,0;-6.0235,2.8068,0;-.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;-6.9747,3.1154,0;8.183,4.0834,0;.5008,1.5426,0;-4.7473,1.0258,0;-3.9448,3.4992,0;-6.1788,1.4891,0;-5.3756,3.9646,0;-.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;-7.3461,2.7807,0;8.6587,4.2373,0;
Duplicates	CHEMBL106403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106403.sdf