CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108983 (9619)

Formula C₁₇H₂₀O₂S

MW 288.4

InChIKey UVQZNNUZPYPTRA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

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 4.62

logP 4.9927

PSA 65.54

MR 85.3348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.19919

PM7_Total_Energy_ev -3125.92574

PM7_Electronic_Energy_ev -22344.80173

PM7_Dipole_Debye 2.0521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 317.29

PM7_COSMO_Volue_cubic_ang 369.44

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.482274912745216

OPENEYE_Name 7-(4-phenyl-2-thienyl)heptanoic acid

SMILES c1ccc(cc1)c2cc(sc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1scc(c1)c1ccccc1

InChI 1/C17H20O2S/c18-17(19)11-7-2-1-6-10-16-12-15(13-20-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H20O2S/c18-17(19)11-7-2-1-6-10-16-12-15(13-20-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,18,19)

AuxInfo 1/1/N:16,17,1,2,3,14,15,4,5,12,13,6,7,8,9,10,11,18,19,20/E:(4,5)(8,9)(18,19)/F:16,17,1,2,3,14,15,4,5,12,13,6,7,8,9,10,11,19,18,20/E:(4,5)(8,9)/rA:40nCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7s8;d6;;s10;s11;s12;s13;s14;s15s16;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-6.9648,3.1122,0;-1.2577,1.2604,0;-6.0136,2.8036,0;-2.2089,1.5691,0;-5.0624,2.4949,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-7.1731,4.0902,0;-7.7077,2.4427,0;.5008,1.5426,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;1.789,1.1056,0;-1.412,.7848,0;-1.1034,1.736,0;-5.8593,3.2791,0;-6.1679,2.328,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-4.9081,2.9705,0;-5.2167,2.0193,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-8.1832,2.5971,0;

Duplicates CHEMBL108983

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108983.sdf

Formula	C₁₇H₂₀O₂S
MW	288.4
InChIKey	UVQZNNUZPYPTRA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
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	4.62
logP	4.9927
PSA	65.54
MR	85.3348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.19919
PM7_Total_Energy_ev	-3125.92574
PM7_Electronic_Energy_ev	-22344.80173
PM7_Dipole_Debye	2.0521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	317.29
PM7_COSMO_Volue_cubic_ang	369.44
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.482274912745216
OPENEYE_Name	7-(4-phenyl-2-thienyl)heptanoic acid
SMILES	c1ccc(cc1)c2cc(sc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1scc(c1)c1ccccc1
InChI	1/C17H20O2S/c18-17(19)11-7-2-1-6-10-16-12-15(13-20-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H20O2S/c18-17(19)11-7-2-1-6-10-16-12-15(13-20-16)14-8-4-3-5-9-14/h3-5,8-9,12-13H,1-2,6-7,10-11H2,(H,18,19)
AuxInfo	1/1/N:16,17,1,2,3,14,15,4,5,12,13,6,7,8,9,10,11,18,19,20/E:(4,5)(8,9)(18,19)/F:16,17,1,2,3,14,15,4,5,12,13,6,7,8,9,10,11,19,18,20/E:(4,5)(8,9)/rA:40nCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7s8;d6;;s10;s11;s12;s13;s14;s15s16;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;-6.9648,3.1122,0;-1.2577,1.2604,0;-6.0136,2.8036,0;-2.2089,1.5691,0;-5.0624,2.4949,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-7.1731,4.0902,0;-7.7077,2.4427,0;.5008,1.5426,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;-.2944,-.4041,0;1.789,1.1056,0;-1.412,.7848,0;-1.1034,1.736,0;-5.8593,3.2791,0;-6.1679,2.328,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-4.9081,2.9705,0;-5.2167,2.0193,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-3.9569,2.6619,0;-4.2655,1.7107,0;-8.1832,2.5971,0;
Duplicates	CHEMBL108983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108983.sdf