CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108798 (9428)

Formula C₁₈H₂₂O₂S

MW 302.43

InChIKey IVPAEEKCBJKRLF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 10

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 4.7

logP 4.9165

PSA 65.54

MR 89.3518

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.68187

PM7_Total_Energy_ev -3275.84441

PM7_Electronic_Energy_ev -25190.87337

PM7_Dipole_Debye 1.92122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 310.46

PM7_COSMO_Volue_cubic_ang 399.19

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 2.3931917680074837

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

SMILES c1ccc(cc1)Cc2cc(sc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1scc(c1)Cc1ccccc1

InChI 1/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-13-16(14-21-17)12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-13-16(14-21-17)12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2,(H,19,20)

AuxInfo 1/1/N:17,18,1,2,3,15,16,4,5,13,14,12,6,7,8,9,10,11,19,20,21/E:(4,5)(8,9)(19,20)/F:17,18,1,2,3,15,16,4,5,13,14,12,6,7,8,9,10,11,20,19,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8s9;s10;s11;s13;s14;s15;s16s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;1.7706,-2.5396,0;3.1755,-1.5215,0;;1.3133,.9518,0;2.1751,-1.6195,0;1.0015,0,0;-.3065,.9518,0;-6.9648,3.1122,0;1.5883,-.8097,0;-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;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-.2944,-.4041,0;1.789,1.1056,0;1.1834,-1.1031,0;1.9932,-.5163,0;-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 CHEMBL108798

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108798.sdf

Formula	C₁₈H₂₂O₂S
MW	302.43
InChIKey	IVPAEEKCBJKRLF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	10
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	4.7
logP	4.9165
PSA	65.54
MR	89.3518
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.68187
PM7_Total_Energy_ev	-3275.84441
PM7_Electronic_Energy_ev	-25190.87337
PM7_Dipole_Debye	1.92122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	310.46
PM7_COSMO_Volue_cubic_ang	399.19
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	2.3931917680074837
OPENEYE_Name	7-(4-benzyl-2-thienyl)heptanoic acid
SMILES	c1ccc(cc1)Cc2cc(sc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1scc(c1)Cc1ccccc1
InChI	1/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-13-16(14-21-17)12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H22O2S/c19-18(20)11-7-2-1-6-10-17-13-16(14-21-17)12-15-8-4-3-5-9-15/h3-5,8-9,13-14H,1-2,6-7,10-12H2,(H,19,20)
AuxInfo	1/1/N:17,18,1,2,3,15,16,4,5,13,14,12,6,7,8,9,10,11,19,20,21/E:(4,5)(8,9)(19,20)/F:17,18,1,2,3,15,16,4,5,13,14,12,6,7,8,9,10,11,20,19,21/E:(4,5)(8,9)/rA:43nCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6d7;d6;;s8s9;s10;s11;s13;s14;s15;s16s17;d11;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:3.3548,-3.2473,0;2.3605,-3.3535,0;3.7653,-2.3354,0;1.7706,-2.5396,0;3.1755,-1.5215,0;;1.3133,.9518,0;2.1751,-1.6195,0;1.0015,0,0;-.3065,.9518,0;-6.9648,3.1122,0;1.5883,-.8097,0;-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;3.6482,-3.6522,0;2.1572,-3.8104,0;4.2627,-2.2845,0;1.2734,-2.5927,0;3.3807,-1.0656,0;-.2944,-.4041,0;1.789,1.1056,0;1.1834,-1.1031,0;1.9932,-.5163,0;-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	CHEMBL108798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108798.sdf