CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110128 (10922)

Formula C₁₈H₂₂O₂S

MW 302.43

InChIKey BLJRTTSMEWRXQE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 4.7

logP 4.9165

PSA 65.54

MR 89.3518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.53001

PM7_Total_Energy_ev -3275.87448

PM7_Electronic_Energy_ev -24956.02059

PM7_Dipole_Debye 1.94288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 317.08

PM7_COSMO_Volue_cubic_ang 397.6

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.515

PM7_Electronigativity_ev 4.515

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.3736871215649744

OPENEYE_Name 7-(3-benzyl-2-thienyl)heptanoic acid

SMILES c1ccc(cc1)Cc2ccsc2CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1sccc1Cc1ccccc1

InChI 1/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-16(12-13-21-17)14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-16(12-13-21-17)14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,19,20)

AuxInfo 1/1/N:17,18,1,2,3,15,16,4,5,13,14,6,7,12,8,9,10,11,19,20,21/E:(4,5)(8,9)(19,20)/F:17,18,1,2,3,15,16,4,5,13,14,6,7,12,8,9,10,11,20,19,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8s9;s10;s11;s13;s14;s15;s16s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;1.7706,-2.5396,0;3.1755,-1.5215,0;;-.3065,.9518,0;2.1751,-1.6195,0;1.0015,0,0;1.3133,.9518,0;7.9737,3.1056,0;1.5883,-.8097,0;2.2648,1.2595,0;7.0222,2.7979,0;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;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-.2944,-.4041,0;-.7821,1.1061,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;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 CHEMBL110128

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110128.sdf

Formula	C₁₈H₂₂O₂S
MW	302.43
InChIKey	BLJRTTSMEWRXQE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	4.7
logP	4.9165
PSA	65.54
MR	89.3518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.53001
PM7_Total_Energy_ev	-3275.87448
PM7_Electronic_Energy_ev	-24956.02059
PM7_Dipole_Debye	1.94288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	317.08
PM7_COSMO_Volue_cubic_ang	397.6
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.515
PM7_Electronigativity_ev	4.515
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.3736871215649744
OPENEYE_Name	7-(3-benzyl-2-thienyl)heptanoic acid
SMILES	c1ccc(cc1)Cc2ccsc2CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1sccc1Cc1ccccc1
InChI	1/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-16(12-13-21-17)14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-16(12-13-21-17)14-15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,19,20)
AuxInfo	1/1/N:17,18,1,2,3,15,16,4,5,13,14,6,7,12,8,9,10,11,19,20,21/E:(4,5)(8,9)(19,20)/F:17,18,1,2,3,15,16,4,5,13,14,6,7,12,8,9,10,11,20,19,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8s9;s10;s11;s13;s14;s15;s16s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;1.7706,-2.5396,0;3.1755,-1.5215,0;;-.3065,.9518,0;2.1751,-1.6195,0;1.0015,0,0;1.3133,.9518,0;7.9737,3.1056,0;1.5883,-.8097,0;2.2648,1.2595,0;7.0222,2.7979,0;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;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-.2944,-.4041,0;-.7821,1.1061,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.1109,1.7352,0;2.4186,.7837,0;7.1761,2.3222,0;6.8684,3.2736,0;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	CHEMBL110128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110128.sdf