CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110383 (11224)

Formula C₂₁H₂₈O₃S

MW 360.51

InChIKey VRPNIYBXZPYPBC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 5.5096

PSA 74.77

MR 105.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.62072

PM7_Total_Energy_ev -4020.74594

PM7_Electronic_Energy_ev -33513.99406

PM7_Dipole_Debye 3.01695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -0.233

PM7_COSMO_Area_square_ang 371.54

PM7_COSMO_Volue_cubic_ang 471.78

PM7_Electron_Affinity_ev 0.233

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.374357025761124

OPENEYE_Name 7-[5-[3-(4-methoxyphenyl)propyl]-2-thienyl]heptanoic acid

SMILES c1cc(ccc1CCCc2ccc(s2)CCCCCCC(=O)O)OC

Canonical_SMILES COc1ccc(cc1)CCCc1ccc(s1)CCCCCCC(=O)O

InChI 1/C21H28O3S/c1-24-18-13-11-17(12-14-18)7-6-9-20-16-15-19(25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H28O3S/c1-24-18-13-11-17(12-14-18)7-6-9-20-16-15-19(25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)

AuxInfo 1/1/N:12,20,21,18,19,17,13,15,14,16,1,2,3,4,6,5,7,8,10,9,11,22,23,24,25/E:(11,12)(13,14)(22,23)/F:12,20,21,18,19,17,13,15,14,16,1,2,3,4,6,5,7,8,10,9,11,23,22,24,25/E:(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s7;s9;s10;s11;s13s14;s15;s16;s18;s19s20;d11;s11;s8s12;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-4.8522,1.5147,0;-4.3167,3.165,0;-5.8083,1.8249,0;-5.2728,3.4752,0;;1.0015,0,0;-4.1112,2.1863,0;-6.0235,2.8068,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-7.7175,2.446,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-2.2089,1.5691,0;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;-6.9747,3.1154,0;.5008,1.5426,0;-4.7473,1.0258,0;-3.9448,3.4992,0;-6.1788,1.4891,0;-5.3756,3.9646,0;-.2944,-.4041,0;1.2949,-.4049,0;-7.3828,2.0745,0;-8.0523,2.8174,0;-8.089,2.1112,0;-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;7.1761,2.3222,0;6.8684,3.2736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;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 CHEMBL110383

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110383.sdf

Formula	C₂₁H₂₈O₃S
MW	360.51
InChIKey	VRPNIYBXZPYPBC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	5.5096
PSA	74.77
MR	105.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.62072
PM7_Total_Energy_ev	-4020.74594
PM7_Electronic_Energy_ev	-33513.99406
PM7_Dipole_Debye	3.01695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-0.233
PM7_COSMO_Area_square_ang	371.54
PM7_COSMO_Volue_cubic_ang	471.78
PM7_Electron_Affinity_ev	0.233
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.374357025761124
OPENEYE_Name	7-[5-[3-(4-methoxyphenyl)propyl]-2-thienyl]heptanoic acid
SMILES	c1cc(ccc1CCCc2ccc(s2)CCCCCCC(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCCc1ccc(s1)CCCCCCC(=O)O
InChI	1/C21H28O3S/c1-24-18-13-11-17(12-14-18)7-6-9-20-16-15-19(25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H28O3S/c1-24-18-13-11-17(12-14-18)7-6-9-20-16-15-19(25-20)8-4-2-3-5-10-21(22)23/h11-16H,2-10H2,1H3,(H,22,23)
AuxInfo	1/1/N:12,20,21,18,19,17,13,15,14,16,1,2,3,4,6,5,7,8,10,9,11,22,23,24,25/E:(11,12)(13,14)(22,23)/F:12,20,21,18,19,17,13,15,14,16,1,2,3,4,6,5,7,8,10,9,11,23,22,24,25/E:(11,12)(13,14)/rA:53nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;;s7;s9;s10;s11;s13s14;s15;s16;s18;s19s20;d11;s11;s8s12;s9s10;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-4.8522,1.5147,0;-4.3167,3.165,0;-5.8083,1.8249,0;-5.2728,3.4752,0;;1.0015,0,0;-4.1112,2.1863,0;-6.0235,2.8068,0;-.3065,.9518,0;1.3133,.9518,0;7.9737,3.1056,0;-7.7175,2.446,0;-3.1601,1.8777,0;-1.2577,1.2604,0;2.2648,1.2595,0;7.0222,2.7979,0;-2.2089,1.5691,0;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;-6.9747,3.1154,0;.5008,1.5426,0;-4.7473,1.0258,0;-3.9448,3.4992,0;-6.1788,1.4891,0;-5.3756,3.9646,0;-.2944,-.4041,0;1.2949,-.4049,0;-7.3828,2.0745,0;-8.0523,2.8174,0;-8.089,2.1112,0;-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;7.1761,2.3222,0;6.8684,3.2736,0;-2.0546,2.0446,0;-2.3632,1.0935,0;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	CHEMBL110383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110383.sdf