CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108609 (9226)

Formula C₁₉H₂₂O₂S

MW 314.44

InChIKey NDMYDBUOEKGGHI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

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 4.9

logP 5.0145

PSA 62.6

MR 93.4228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.13728

PM7_Total_Energy_ev -3398.78371

PM7_Electronic_Energy_ev -23368.12323

PM7_Dipole_Debye 3.7125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.518

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 370.94

PM7_COSMO_Volue_cubic_ang 403.11

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.518

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -4.4335

PM7_Electronigativity_ev 4.4335

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 2.406160148120945

OPENEYE_Name 6-(4-benzylphenyl)sulfanylhexanoic acid

SMILES c1ccc(cc1)Cc2ccc(cc2)SCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCSc1ccc(cc1)Cc1ccccc1

InChI 1/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)/f/h20H

InChI_3D 1S/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)

AuxInfo 1/1/N:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,20,21,22/E:(3,4)(7,8)(10,11)(12,13)(20,21)/F:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,21,20,22/E:(3,4)(7,8)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s13;s15;s16;s17;s18;d13;s13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-5.1962,10.0208,0;0,3.0104,0;-4.3301,9.5208,0;-3.4641,9.0208,0;-2.5981,8.5208,0;-1.7321,8.0208,0;-.866,7.5208,0;-5.1962,11.0208,0;-6.0622,9.5208,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,9.9538,0;-4.5801,9.0878,0;-3.2141,9.4538,0;-3.7141,8.5878,0;-2.3481,8.9538,0;-2.8481,8.0878,0;-1.4821,8.4538,0;-1.9821,7.5878,0;-.616,7.9538,0;-1.116,7.0878,0;-6.4952,9.7708,0;

Duplicates CHEMBL108609

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108609.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108609.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108609.sdf

Formula	C₁₉H₂₂O₂S
MW	314.44
InChIKey	NDMYDBUOEKGGHI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
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	4.9
logP	5.0145
PSA	62.6
MR	93.4228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.13728
PM7_Total_Energy_ev	-3398.78371
PM7_Electronic_Energy_ev	-23368.12323
PM7_Dipole_Debye	3.7125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.518
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	370.94
PM7_COSMO_Volue_cubic_ang	403.11
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.518
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-4.4335
PM7_Electronigativity_ev	4.4335
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	2.406160148120945
OPENEYE_Name	6-(4-benzylphenyl)sulfanylhexanoic acid
SMILES	c1ccc(cc1)Cc2ccc(cc2)SCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCSc1ccc(cc1)Cc1ccccc1
InChI	1/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)/f/h20H
InChI_3D	1S/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)
AuxInfo	1/1/N:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,20,21,22/E:(3,4)(7,8)(10,11)(12,13)(20,21)/F:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,21,20,22/E:(3,4)(7,8)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s13;s15;s16;s17;s18;d13;s13;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-5.1962,10.0208,0;0,3.0104,0;-4.3301,9.5208,0;-3.4641,9.0208,0;-2.5981,8.5208,0;-1.7321,8.0208,0;-.866,7.5208,0;-5.1962,11.0208,0;-6.0622,9.5208,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-.5,3.0104,0;.5,3.0104,0;-4.0801,9.9538,0;-4.5801,9.0878,0;-3.2141,9.4538,0;-3.7141,8.5878,0;-2.3481,8.9538,0;-2.8481,8.0878,0;-1.4821,8.4538,0;-1.9821,7.5878,0;-.616,7.9538,0;-1.116,7.0878,0;-6.4952,9.7708,0;
Duplicates	CHEMBL108609
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108609.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108609.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108609.sdf