CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108825 (9453)

Formula C₁₈H₂₂O₂S

MW 302.43

InChIKey GPRDFFQGJCBPMK-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 4.64

logP 4.9165

PSA 65.54

MR 89.3518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.24029

PM7_Total_Energy_ev -3275.95253

PM7_Electronic_Energy_ev -25393.33062

PM7_Dipole_Debye 1.84476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 307.54

PM7_COSMO_Volue_cubic_ang 396.05

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.3845317993795243

OPENEYE_Name 7-(5-benzyl-2-thienyl)heptanoic acid

SMILES c1ccc(cc1)Cc2ccc(s2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(s1)Cc1ccccc1

InChI 1/C18H22O2S/c19-18(20)11-7-2-1-6-10-16-12-13-17(21-16)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)11-7-2-1-6-10-16-12-13-17(21-16)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:17,18,1,2,3,15,16,4,5,13,14,7,6,12,8,10,9,11,19,20,21/E:(4,5)(8,9)(19,20)/F:17,18,1,2,3,15,16,4,5,13,14,7,6,12,8,10,9,11,20,19,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8s9;s10;s11;s13;s14;s15;s16s17;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-4.1211,2.1895,0;-3.3802,2.8611,0;-3.9156,1.2108,0;-2.4241,2.5509,0;-2.9595,.9006,0;;1.0015,0,0;-2.2089,1.5691,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-1.2577,1.2604,0;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;-4.5967,2.3438,0;-3.485,3.35,0;-4.2876,.8766,0;-2.0536,2.8867,0;-2.8568,.4113,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.1034,1.736,0;-1.412,.7848,0;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 CHEMBL108825

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108825.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108825.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108825.sdf

Formula	C₁₈H₂₂O₂S
MW	302.43
InChIKey	GPRDFFQGJCBPMK-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	4.64
logP	4.9165
PSA	65.54
MR	89.3518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.24029
PM7_Total_Energy_ev	-3275.95253
PM7_Electronic_Energy_ev	-25393.33062
PM7_Dipole_Debye	1.84476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	307.54
PM7_COSMO_Volue_cubic_ang	396.05
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.3845317993795243
OPENEYE_Name	7-(5-benzyl-2-thienyl)heptanoic acid
SMILES	c1ccc(cc1)Cc2ccc(s2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(s1)Cc1ccccc1
InChI	1/C18H22O2S/c19-18(20)11-7-2-1-6-10-16-12-13-17(21-16)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)11-7-2-1-6-10-16-12-13-17(21-16)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:17,18,1,2,3,15,16,4,5,13,14,7,6,12,8,10,9,11,19,20,21/E:(4,5)(8,9)(19,20)/F:17,18,1,2,3,15,16,4,5,13,14,7,6,12,8,10,9,11,20,19,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8s9;s10;s11;s13;s14;s15;s16s17;d11;s11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:-4.1211,2.1895,0;-3.3802,2.8611,0;-3.9156,1.2108,0;-2.4241,2.5509,0;-2.9595,.9006,0;;1.0015,0,0;-2.2089,1.5691,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-1.2577,1.2604,0;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;-4.5967,2.3438,0;-3.485,3.35,0;-4.2876,.8766,0;-2.0536,2.8867,0;-2.8568,.4113,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.1034,1.736,0;-1.412,.7848,0;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	CHEMBL108825
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108825.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108825.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108825.sdf