CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110402 (11245)

Formula C₂₀H₂₆O₂S

MW 330.48

InChIKey QZWPFJDJIUNWMQ-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 -85.6387

PM7_Total_Energy_ev -3575.81826

PM7_Electronic_Energy_ev -29438.87459

PM7_Dipole_Debye 2.3513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 341.64

PM7_COSMO_Volue_cubic_ang 437.04

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.599

PM7_Global_Hardness_ev 4.2995

PM7_Global_Softness_ev 0.23258518432375858

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.074875

PM7_Electrophilicity_ev 2.4154909001046634

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

SMILES c1ccc(cc1)CCCc2c(ccs2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccsc1CCCc1ccccc1

InChI 1/C20H26O2S/c21-20(22)14-7-2-1-6-12-18-15-16-23-19(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)14-7-2-1-6-12-18-15-16-23-19(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:19,20,1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,21,22,23/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;;d6;d4s5;s6;d9;;s8;s9;s10;s11;s12s14;s13;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:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;5.8692,1.5133,0;5.3354,3.1642,0;;-.3065,.9518,0;5.1193,2.1825,0;1.0015,0,0;1.3133,.9518,0;5.1092,-5.6681,0;4.1678,1.8749,0;1.5883,-.8097,0;2.2648,1.2595,0;4.5224,-4.8584,0;3.2163,1.5672,0;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;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;5.766,1.0241,0;4.9653,3.5003,0;-.2944,-.4041,0;-.7821,1.1061,0;4.3216,1.3991,0;4.0139,2.3506,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;4.1175,-5.1518,0;4.9272,-4.565,0;3.3701,1.0914,0;3.0624,2.0429,0;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 CHEMBL110402

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110402.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110402.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110402.sdf

Formula	C₂₀H₂₆O₂S
MW	330.48
InChIKey	QZWPFJDJIUNWMQ-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	-85.6387
PM7_Total_Energy_ev	-3575.81826
PM7_Electronic_Energy_ev	-29438.87459
PM7_Dipole_Debye	2.3513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	341.64
PM7_COSMO_Volue_cubic_ang	437.04
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.599
PM7_Global_Hardness_ev	4.2995
PM7_Global_Softness_ev	0.23258518432375858
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.074875
PM7_Electrophilicity_ev	2.4154909001046634
OPENEYE_Name	7-[2-(3-phenylpropyl)-3-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2c(ccs2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccsc1CCCc1ccccc1
InChI	1/C20H26O2S/c21-20(22)14-7-2-1-6-12-18-15-16-23-19(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)14-7-2-1-6-12-18-15-16-23-19(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:19,20,1,2,3,17,18,16,4,5,12,13,14,15,6,7,8,9,10,11,21,22,23/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;;d6;d4s5;s6;d9;;s8;s9;s10;s11;s12s14;s13;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:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;5.8692,1.5133,0;5.3354,3.1642,0;;-.3065,.9518,0;5.1193,2.1825,0;1.0015,0,0;1.3133,.9518,0;5.1092,-5.6681,0;4.1678,1.8749,0;1.5883,-.8097,0;2.2648,1.2595,0;4.5224,-4.8584,0;3.2163,1.5672,0;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;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;5.766,1.0241,0;4.9653,3.5003,0;-.2944,-.4041,0;-.7821,1.1061,0;4.3216,1.3991,0;4.0139,2.3506,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.1109,1.7352,0;2.4186,.7837,0;4.1175,-5.1518,0;4.9272,-4.565,0;3.3701,1.0914,0;3.0624,2.0429,0;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	CHEMBL110402
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110402.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110402.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110402.sdf