CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107760 (8299)

Formula C₂₀H₂₅ClO₂S

MW 364.93

InChIKey IARBAADDPALBIU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

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 5.9

logP 6.1544

PSA 65.54

MR 103.976

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.53493

PM7_Total_Energy_ev -3829.42729

PM7_Electronic_Energy_ev -31340.42848

PM7_Dipole_Debye 4.0307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 358.56

PM7_COSMO_Volue_cubic_ang 466.77

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.515662469466093

OPENEYE_Name 7-[2-[3-(4-chlorophenyl)propyl]-3-thienyl]heptanoic acid

SMILES c1cc(ccc1CCCc2c(ccs2)CCCCCCC(=O)O)Cl

Canonical_SMILES OC(=O)CCCCCCc1ccsc1CCCc1ccc(cc1)Cl

InChI 1/C20H25ClO2S/c21-18-12-10-16(11-13-18)6-5-8-19-17(14-15-24-19)7-3-1-2-4-9-20(22)23/h10-15H,1-9H2,(H,22,23)/f/h22H

InChI_3D 1S/C20H25ClO2S/c21-18-12-10-16(11-13-18)6-5-8-19-17(14-15-24-19)7-3-1-2-4-9-20(22)23/h10-15H,1-9H2,(H,22,23)

AuxInfo 1/1/N:19,20,17,18,16,12,13,14,15,1,2,3,4,5,6,7,8,9,10,11,24,21,22,23/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,12,13,14,15,1,2,3,4,5,6,7,8,9,10,11,24,22,21,23/E:(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;;s7;s8;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s11;s6s10;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:5.3257,3.161,0;5.8595,1.5102,0;6.2821,3.4703,0;6.816,1.8195,0;;-.3065,.9518,0;5.1193,2.1825,0;1.0015,0,0;7.0321,2.8011,0;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;7.9836,3.1088,0;4.9541,3.4956,0;5.7542,1.0214,0;6.3853,3.9595,0;7.1861,1.4833,0;-.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 CHEMBL107760

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107760.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107760.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107760.sdf

Formula	C₂₀H₂₅ClO₂S
MW	364.93
InChIKey	IARBAADDPALBIU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
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	5.9
logP	6.1544
PSA	65.54
MR	103.976
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.53493
PM7_Total_Energy_ev	-3829.42729
PM7_Electronic_Energy_ev	-31340.42848
PM7_Dipole_Debye	4.0307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	358.56
PM7_COSMO_Volue_cubic_ang	466.77
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.515662469466093
OPENEYE_Name	7-[2-[3-(4-chlorophenyl)propyl]-3-thienyl]heptanoic acid
SMILES	c1cc(ccc1CCCc2c(ccs2)CCCCCCC(=O)O)Cl
Canonical_SMILES	OC(=O)CCCCCCc1ccsc1CCCc1ccc(cc1)Cl
InChI	1/C20H25ClO2S/c21-18-12-10-16(11-13-18)6-5-8-19-17(14-15-24-19)7-3-1-2-4-9-20(22)23/h10-15H,1-9H2,(H,22,23)/f/h22H
InChI_3D	1S/C20H25ClO2S/c21-18-12-10-16(11-13-18)6-5-8-19-17(14-15-24-19)7-3-1-2-4-9-20(22)23/h10-15H,1-9H2,(H,22,23)
AuxInfo	1/1/N:19,20,17,18,16,12,13,14,15,1,2,3,4,5,6,7,8,9,10,11,24,21,22,23/E:(10,11)(12,13)(22,23)/F:19,20,17,18,16,12,13,14,15,1,2,3,4,5,6,7,8,9,10,11,24,22,21,23/E:(10,11)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;;s7;s8;s10;s11;s12s14;s13;s15;s17;s18s19;d11;s11;s6s10;s9;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:5.3257,3.161,0;5.8595,1.5102,0;6.2821,3.4703,0;6.816,1.8195,0;;-.3065,.9518,0;5.1193,2.1825,0;1.0015,0,0;7.0321,2.8011,0;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;7.9836,3.1088,0;4.9541,3.4956,0;5.7542,1.0214,0;6.3853,3.9595,0;7.1861,1.4833,0;-.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	CHEMBL107760
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107760.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107760.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107760.sdf