CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108045 (8607)

Formula C₁₉H₂₄O₂S

MW 316.46

InChIKey HIYRPRMMESMPED-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

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 4.79

logP 5.1109

PSA 65.54

MR 94.1588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.71164

PM7_Total_Energy_ev -3425.86166

PM7_Electronic_Energy_ev -25864.48953

PM7_Dipole_Debye 1.70896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 360.35

PM7_COSMO_Volue_cubic_ang 412.31

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 8.563

PM7_Global_Hardness_ev 4.2815

PM7_Global_Softness_ev 0.23356300362022656

PM7_Chemical_Potential_ev -4.5445

PM7_Electronigativity_ev 4.5445

PM7_Back_Donation_Energy_ev -1.070375

PM7_Electrophilicity_ev 2.411827659698704

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

SMILES c1ccc(cc1)CCc2c(ccs2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccsc1CCc1ccccc1

InChI 1/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-22-18(17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-22-18(17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)

AuxInfo 1/1/N:18,19,1,2,3,16,17,4,5,13,15,12,14,6,7,8,9,10,11,20,21,22/E:(4,5)(8,9)(20,21)/F:18,19,1,2,3,16,17,4,5,13,15,12,14,6,7,8,9,10,11,21,20,22/E:(4,5)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8;s9;s10s12;s11;s13;s15;s16;s17s18;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;s21;/rC:6.0806,2.4934,0;5.8742,1.5149,0;5.3404,3.1658,0;4.9178,1.2056,0;4.3839,2.8565,0;;-.3065,.9518,0;4.1678,1.8749,0;1.0015,0,0;1.3133,.9518,0;5.1092,-5.6681,0;3.2163,1.5672,0;1.5883,-.8097,0;2.2648,1.2595,0;4.5224,-4.8584,0;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;6.5564,2.6473,0;6.2458,1.1804,0;5.4457,3.6545,0;4.8146,.7164,0;4.0138,3.1927,0;-.2944,-.4041,0;-.7821,1.1061,0;3.3701,1.0914,0;3.0624,2.0429,0;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;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 CHEMBL108045

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108045.sdf

Formula	C₁₉H₂₄O₂S
MW	316.46
InChIKey	HIYRPRMMESMPED-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
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	4.79
logP	5.1109
PSA	65.54
MR	94.1588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.71164
PM7_Total_Energy_ev	-3425.86166
PM7_Electronic_Energy_ev	-25864.48953
PM7_Dipole_Debye	1.70896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	360.35
PM7_COSMO_Volue_cubic_ang	412.31
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	8.563
PM7_Global_Hardness_ev	4.2815
PM7_Global_Softness_ev	0.23356300362022656
PM7_Chemical_Potential_ev	-4.5445
PM7_Electronigativity_ev	4.5445
PM7_Back_Donation_Energy_ev	-1.070375
PM7_Electrophilicity_ev	2.411827659698704
OPENEYE_Name	7-[2-(2-phenylethyl)-3-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCc2c(ccs2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccsc1CCc1ccccc1
InChI	1/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-22-18(17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H24O2S/c20-19(21)11-7-2-1-6-10-17-14-15-22-18(17)13-12-16-8-4-3-5-9-16/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,21)
AuxInfo	1/1/N:18,19,1,2,3,16,17,4,5,13,15,12,14,6,7,8,9,10,11,20,21,22/E:(4,5)(8,9)(20,21)/F:18,19,1,2,3,16,17,4,5,13,15,12,14,6,7,8,9,10,11,21,20,22/E:(4,5)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;s8;s9;s10s12;s11;s13;s15;s16;s17s18;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;s21;/rC:6.0806,2.4934,0;5.8742,1.5149,0;5.3404,3.1658,0;4.9178,1.2056,0;4.3839,2.8565,0;;-.3065,.9518,0;4.1678,1.8749,0;1.0015,0,0;1.3133,.9518,0;5.1092,-5.6681,0;3.2163,1.5672,0;1.5883,-.8097,0;2.2648,1.2595,0;4.5224,-4.8584,0;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;6.5564,2.6473,0;6.2458,1.1804,0;5.4457,3.6545,0;4.8146,.7164,0;4.0138,3.1927,0;-.2944,-.4041,0;-.7821,1.1061,0;3.3701,1.0914,0;3.0624,2.0429,0;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;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	CHEMBL108045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108045.sdf