CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108681 (9299)

Formula C₁₉H₂₂O₄S

MW 346.44

InChIKey QCFSNGMCKUFLCA-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 4.7769

PSA 79.82

MR 94.7958

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.23933

PM7_Total_Energy_ev -3989.19932

PM7_Electronic_Energy_ev -28229.1452

PM7_Dipole_Debye 7.38319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.83

PM7_LUMO_Energy_ev -0.533

PM7_COSMO_Area_square_ang 382.76

PM7_COSMO_Volue_cubic_ang 421.99

PM7_Electron_Affinity_ev 0.533

PM7_Ionization_Energy_ev 9.83

PM7_Energy_Gap_ev 9.297

PM7_Global_Hardness_ev 4.6485

PM7_Global_Softness_ev 0.21512315800795956

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.162125

PM7_Electrophilicity_ev 2.8878070614176616

OPENEYE_Name 6-(4-benzylphenyl)sulfonylhexanoic acid

SMILES c1ccc(cc1)Cc2ccc(cc2)S(=O)(=O)CCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCS(=O)(=O)c1ccc(cc1)Cc1ccccc1

InChI 1/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)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/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)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:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,20,23,21,22,24/E:(3,4)(7,8)(10,11)(12,13)(20,21)(22,23)/F:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,23,20,21,22,24/E:(3,4)(7,8)(10,11)(12,13)(22,23)/CRV:24.6/rA:46nCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s13;s15;s16;s17;s18;d13;;;s13;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/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;0,13.0208,0;0,3.0104,0;0,12.0208,0;0,11.0208,0;0,10.0208,0;0,9.0208,0;0,8.0208,0;.866,13.5208,0;-1,7.0208,0;1,7.0208,0;-.866,13.5208,0;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;.5,12.0208,0;-.5,12.0208,0;.5,11.0208,0;-.5,11.0208,0;.5,10.0208,0;-.5,10.0208,0;.5,9.0208,0;-.5,9.0208,0;.5,8.0208,0;-.5,8.0208,0;-.866,14.0208,0;

Duplicates CHEMBL108681

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108681.sdf

Formula	C₁₉H₂₂O₄S
MW	346.44
InChIKey	QCFSNGMCKUFLCA-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	4.7769
PSA	79.82
MR	94.7958
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.23933
PM7_Total_Energy_ev	-3989.19932
PM7_Electronic_Energy_ev	-28229.1452
PM7_Dipole_Debye	7.38319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.83
PM7_LUMO_Energy_ev	-0.533
PM7_COSMO_Area_square_ang	382.76
PM7_COSMO_Volue_cubic_ang	421.99
PM7_Electron_Affinity_ev	0.533
PM7_Ionization_Energy_ev	9.83
PM7_Energy_Gap_ev	9.297
PM7_Global_Hardness_ev	4.6485
PM7_Global_Softness_ev	0.21512315800795956
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.162125
PM7_Electrophilicity_ev	2.8878070614176616
OPENEYE_Name	6-(4-benzylphenyl)sulfonylhexanoic acid
SMILES	c1ccc(cc1)Cc2ccc(cc2)S(=O)(=O)CCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCS(=O)(=O)c1ccc(cc1)Cc1ccccc1
InChI	1/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)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/C19H22O4S/c20-19(21)9-5-2-6-14-24(22,23)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:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,20,23,21,22,24/E:(3,4)(7,8)(10,11)(12,13)(20,21)(22,23)/F:1,17,2,3,16,18,4,5,15,6,7,8,9,19,14,10,11,12,13,23,20,21,22,24/E:(3,4)(7,8)(10,11)(12,13)(22,23)/CRV:24.6/rA:46nCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;s13;s15;s16;s17;s18;d13;;;s13;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/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;0,13.0208,0;0,3.0104,0;0,12.0208,0;0,11.0208,0;0,10.0208,0;0,9.0208,0;0,8.0208,0;.866,13.5208,0;-1,7.0208,0;1,7.0208,0;-.866,13.5208,0;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;.5,12.0208,0;-.5,12.0208,0;.5,11.0208,0;-.5,11.0208,0;.5,10.0208,0;-.5,10.0208,0;.5,9.0208,0;-.5,9.0208,0;.5,8.0208,0;-.5,8.0208,0;-.866,14.0208,0;
Duplicates	CHEMBL108681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108681.sdf