CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109135_m2 (9792)

Formula C₁₈H₂₁O₂S

MW 301.42

InChIKey DMDLRGRLIWYPQF-HSGGKXSENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.7208

PSA 65.54

MR 89.3518

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.05129

PM7_Total_Energy_ev -3263.8412

PM7_Electronic_Energy_ev -22237.11832

PM7_Dipole_Debye 31.93242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.369

PM7_LUMO_Energy_ev 1.53

PM7_COSMO_Area_square_ang 351.51

PM7_COSMO_Volue_cubic_ang 387.72

PM7_Electron_Affinity_ev -1.53

PM7_Ionization_Energy_ev 4.369

PM7_Energy_Gap_ev 5.899

PM7_Global_Hardness_ev 2.9495

PM7_Global_Softness_ev 0.3390405153415833

PM7_Chemical_Potential_ev -1.4195

PM7_Electronigativity_ev 1.4195

PM7_Back_Donation_Energy_ev -0.737375

PM7_Electrophilicity_ev 0.3415799711815562

OPENEYE_Name 5-[5-(3-phenylpropyl)-2-thienyl]pentanoate

SMILES c1ccc(cc1)CCCc2ccc(s2)CCCCC(=O)[O-]

Canonical_SMILES OC(=O)CCCCc1ccc(s1)CCCc1ccccc1

InChI 1/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/p-1/fC18H21O2S/q-1

InChI_3D 1S/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,19,20,21/E:(2,3)(7,8)(19,20)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCO-OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12s13;s14;s15s17;s11;d11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;6.0707,2.4902,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;-2.2089,1.5691,0;3.2163,1.5672,0;4.1678,1.8749,0;6.28,3.4681,0;6.8129,1.82,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.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;5.2731,1.7068,0;4.9654,2.6583,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;

Duplicates CHEMBL109135_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109135_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109135_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109135_m2.sdf

Formula	C₁₈H₂₁O₂S
MW	301.42
InChIKey	DMDLRGRLIWYPQF-HSGGKXSENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.7208
PSA	65.54
MR	89.3518
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.05129
PM7_Total_Energy_ev	-3263.8412
PM7_Electronic_Energy_ev	-22237.11832
PM7_Dipole_Debye	31.93242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.369
PM7_LUMO_Energy_ev	1.53
PM7_COSMO_Area_square_ang	351.51
PM7_COSMO_Volue_cubic_ang	387.72
PM7_Electron_Affinity_ev	-1.53
PM7_Ionization_Energy_ev	4.369
PM7_Energy_Gap_ev	5.899
PM7_Global_Hardness_ev	2.9495
PM7_Global_Softness_ev	0.3390405153415833
PM7_Chemical_Potential_ev	-1.4195
PM7_Electronigativity_ev	1.4195
PM7_Back_Donation_Energy_ev	-0.737375
PM7_Electrophilicity_ev	0.3415799711815562
OPENEYE_Name	5-[5-(3-phenylpropyl)-2-thienyl]pentanoate
SMILES	c1ccc(cc1)CCCc2ccc(s2)CCCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCCCc1ccc(s1)CCCc1ccccc1
InChI	1/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)/p-1/fC18H21O2S/q-1
InChI_3D	1S/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,17,18,16,4,5,12,14,13,15,7,6,8,10,9,11,19,20,21/E:(2,3)(7,8)(19,20)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCO-OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;;s8;s9;s10;s11;s12s13;s14;s15s17;s11;d11;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-6.0235,2.8068,0;-5.2825,3.4784,0;-5.818,1.8281,0;-4.3264,3.1681,0;-4.8619,1.5178,0;;1.0015,0,0;-4.1112,2.1863,0;-.3065,.9518,0;1.3133,.9518,0;6.0707,2.4902,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;5.1193,2.1825,0;-2.2089,1.5691,0;3.2163,1.5672,0;4.1678,1.8749,0;6.28,3.4681,0;6.8129,1.82,0;.5008,1.5426,0;-6.4991,2.9611,0;-5.3874,3.9673,0;-6.1899,1.4939,0;-3.956,3.504,0;-4.7592,1.0285,0;-.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;5.2731,1.7068,0;4.9654,2.6583,0;-2.0546,2.0446,0;-2.3632,1.0935,0;3.0624,2.0429,0;3.3701,1.0914,0;4.3216,1.3991,0;4.0139,2.3506,0;
Duplicates	CHEMBL109135_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109135_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109135_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109135_m2.sdf