CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110767_s0 (11654)

Formula C₂₁H₂₈O₂S

MW 344.51

InChIKey OWOZZOGNCPJVLM-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

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 5.7

logP 5.747

PSA 65.54

MR 103.773

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.92947

PM7_Total_Energy_ev -3725.7943

PM7_Electronic_Energy_ev -29084.57149

PM7_Dipole_Debye 2.20536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 399.56

PM7_COSMO_Volue_cubic_ang 457.47

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.511

PM7_Electronigativity_ev 4.511

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.3683800046554935

OPENEYE_Name (2~{S})-2-methyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid

SMILES c1ccc(cc1)CCCc2ccsc2CCCCCC(C(=O)O)C

Canonical_SMILES C[C@H](C(=O)O)CCCCCc1sccc1CCCc1ccccc1

InChI 1/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:12,18,1,19,2,3,17,16,20,4,5,13,14,15,6,7,21,8,9,10,11,22,23,24/E:(5,6)(10,11)(22,23)/F:12,18,1,19,2,3,17,16,20,4,5,13,14,15,6,7,21,8,9,10,11,23,22,24/E:(5,6)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;;s8;s9;s10;s13s14;s15;s17;s18;s19;s11s12s20;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;-.3065,.9518,0;3.3487,-3.2389,0;1.0015,0,0;1.3133,.9518,0;7.3299,1.8464,0;7.9737,3.1056,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;5.1193,2.1825,0;6.0707,2.4902,0;7.0222,2.7979,0;8.3078,1.6371,0;6.6597,1.1042,0;.5008,1.5426,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;-.7821,1.1061,0;8.1276,2.6298,0;7.8199,3.5813,0;8.4495,3.2594,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.4186,.7837,0;2.1109,1.7352,0;1.7703,-1.9129,0;2.58,-1.326,0;3.3701,1.0914,0;3.0624,2.0429,0;4.3216,1.3991,0;4.0139,2.3506,0;5.2731,1.7068,0;4.9654,2.6583,0;6.2246,2.0145,0;5.9169,2.966,0;6.8684,3.2736,0;6.8136,.6285,0;

Duplicates CHEMBL110767_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110767_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110767_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110767_s0.sdf

Formula	C₂₁H₂₈O₂S
MW	344.51
InChIKey	OWOZZOGNCPJVLM-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
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	5.7
logP	5.747
PSA	65.54
MR	103.773
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.92947
PM7_Total_Energy_ev	-3725.7943
PM7_Electronic_Energy_ev	-29084.57149
PM7_Dipole_Debye	2.20536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	399.56
PM7_COSMO_Volue_cubic_ang	457.47
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.511
PM7_Electronigativity_ev	4.511
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.3683800046554935
OPENEYE_Name	(2~{S})-2-methyl-7-[3-(3-phenylpropyl)-2-thienyl]heptanoic acid
SMILES	c1ccc(cc1)CCCc2ccsc2CCCCCC(C(=O)O)C
Canonical_SMILES	C[C@H](C(=O)O)CCCCCc1sccc1CCCc1ccccc1
InChI	1/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H28O2S/c1-17(21(22)23)9-4-2-7-14-20-19(15-16-24-20)13-8-12-18-10-5-3-6-11-18/h3,5-6,10-11,15-17H,2,4,7-9,12-14H2,1H3,(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:12,18,1,19,2,3,17,16,20,4,5,13,14,15,6,7,21,8,9,10,11,22,23,24/E:(5,6)(10,11)(22,23)/F:12,18,1,19,2,3,17,16,20,4,5,13,14,15,6,7,21,8,9,10,11,23,22,24/E:(5,6)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;;;s8;s9;s10;s13s14;s15;s17;s18;s19;s11s12s20;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;/rC:4.5285,-4.8668,0;3.5341,-4.973,0;4.939,-3.9549,0;2.9442,-4.1591,0;4.3491,-3.1409,0;;-.3065,.9518,0;3.3487,-3.2389,0;1.0015,0,0;1.3133,.9518,0;7.3299,1.8464,0;7.9737,3.1056,0;2.7619,-2.4292,0;1.5883,-.8097,0;2.2648,1.2595,0;2.1751,-1.6195,0;3.2163,1.5672,0;4.1678,1.8749,0;5.1193,2.1825,0;6.0707,2.4902,0;7.0222,2.7979,0;8.3078,1.6371,0;6.6597,1.1042,0;.5008,1.5426,0;4.8219,-5.2716,0;3.3308,-5.4298,0;5.4364,-3.9039,0;2.4471,-4.2122,0;4.5544,-2.685,0;-.2944,-.4041,0;-.7821,1.1061,0;8.1276,2.6298,0;7.8199,3.5813,0;8.4495,3.2594,0;2.3571,-2.7226,0;3.1668,-2.1358,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.4186,.7837,0;2.1109,1.7352,0;1.7703,-1.9129,0;2.58,-1.326,0;3.3701,1.0914,0;3.0624,2.0429,0;4.3216,1.3991,0;4.0139,2.3506,0;5.2731,1.7068,0;4.9654,2.6583,0;6.2246,2.0145,0;5.9169,2.966,0;6.8684,3.2736,0;6.8136,.6285,0;
Duplicates	CHEMBL110767_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110767_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110767_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110767_s0.sdf