CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107978 (8537)

Formula C₂₂H₂₈O₃S

MW 372.52

InChIKey QTAFBJDISJFAFP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 55

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 5.33

logP 5.6076

PSA 71.83

MR 109.529

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.53775

PM7_Total_Energy_ev -4143.66238

PM7_Electronic_Energy_ev -30307.13158

PM7_Dipole_Debye 4.71027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 442.73

PM7_COSMO_Volue_cubic_ang 477.87

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.371467871976545

OPENEYE_Name 6-[4-[3-(4-methoxyphenyl)propyl]phenyl]sulfanylhexanoic acid

SMILES c1cc(ccc1CCCc2ccc(cc2)SCCCCCC(=O)O)OC

Canonical_SMILES COc1ccc(cc1)CCCc1ccc(cc1)SCCCCCC(=O)O

InChI 1/C22H28O3S/c1-25-20-13-9-18(10-14-20)6-5-7-19-11-15-21(16-12-19)26-17-4-2-3-8-22(23)24/h9-16H,2-8,17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H28O3S/c1-25-20-13-9-18(10-14-20)6-5-7-19-11-15-21(16-12-19)26-17-4-2-3-8-22(23)24/h9-16H,2-8,17H2,1H3,(H,23,24)

AuxInfo 1/1/N:14,20,19,21,18,15,16,17,1,2,3,4,5,6,7,8,22,9,10,11,12,13,23,24,25,26/E:(9,10)(11,12)(13,14)(15,16)(23,24)/F:14,20,19,21,18,15,16,17,1,2,3,4,5,6,7,8,22,9,10,11,12,13,24,23,25,26/E:(9,10)(11,12)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13;s15s16;s17;s19;s20;s21;d13;s13;s11s14;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-4.4975,0;-.8675,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.5027,0;-.8675,-5.5027,0;;0,-4,0;0,2.0104,0;0,-6.0104,0;5.1962,-10.0104,0;-.866,3.5104,0;0,-1,0;0,-3,0;4.3301,-9.5104,0;0,-2,0;3.4641,-9.0104,0;2.5981,-8.5104,0;1.7321,-8.0104,0;.866,-7.5104,0;5.1962,-11.0104,0;6.0622,-9.5104,0;0,3.0104,0;0,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-4.2469,0;-1.3001,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.7514,0;-1.3012,-5.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;4.0801,-9.9434,0;4.5801,-9.0774,0;.5,-2,0;-.5,-2,0;3.2141,-9.4434,0;3.7141,-8.5774,0;2.3481,-8.9434,0;2.8481,-8.0774,0;1.4821,-8.4434,0;1.9821,-7.5774,0;.616,-7.9434,0;1.116,-7.0774,0;6.4952,-9.7604,0;

Duplicates CHEMBL107978

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107978.sdf

Formula	C₂₂H₂₈O₃S
MW	372.52
InChIKey	QTAFBJDISJFAFP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	55
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	5.33
logP	5.6076
PSA	71.83
MR	109.529
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.53775
PM7_Total_Energy_ev	-4143.66238
PM7_Electronic_Energy_ev	-30307.13158
PM7_Dipole_Debye	4.71027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	442.73
PM7_COSMO_Volue_cubic_ang	477.87
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.371467871976545
OPENEYE_Name	6-[4-[3-(4-methoxyphenyl)propyl]phenyl]sulfanylhexanoic acid
SMILES	c1cc(ccc1CCCc2ccc(cc2)SCCCCCC(=O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCCc1ccc(cc1)SCCCCCC(=O)O
InChI	1/C22H28O3S/c1-25-20-13-9-18(10-14-20)6-5-7-19-11-15-21(16-12-19)26-17-4-2-3-8-22(23)24/h9-16H,2-8,17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H28O3S/c1-25-20-13-9-18(10-14-20)6-5-7-19-11-15-21(16-12-19)26-17-4-2-3-8-22(23)24/h9-16H,2-8,17H2,1H3,(H,23,24)
AuxInfo	1/1/N:14,20,19,21,18,15,16,17,1,2,3,4,5,6,7,8,22,9,10,11,12,13,23,24,25,26/E:(9,10)(11,12)(13,14)(15,16)(23,24)/F:14,20,19,21,18,15,16,17,1,2,3,4,5,6,7,8,22,9,10,11,12,13,24,23,25,26/E:(9,10)(11,12)(13,14)(15,16)/rA:54nCCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;s10;s13;s15s16;s17;s19;s20;s21;d13;s13;s11s14;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-4.4975,0;-.8675,-4.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.5027,0;-.8675,-5.5027,0;;0,-4,0;0,2.0104,0;0,-6.0104,0;5.1962,-10.0104,0;-.866,3.5104,0;0,-1,0;0,-3,0;4.3301,-9.5104,0;0,-2,0;3.4641,-9.0104,0;2.5981,-8.5104,0;1.7321,-8.0104,0;.866,-7.5104,0;5.1962,-11.0104,0;6.0622,-9.5104,0;0,3.0104,0;0,-7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-4.2469,0;-1.3001,-4.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.7514,0;-1.3012,-5.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-3,0;.5,-3,0;4.0801,-9.9434,0;4.5801,-9.0774,0;.5,-2,0;-.5,-2,0;3.2141,-9.4434,0;3.7141,-8.5774,0;2.3481,-8.9434,0;2.8481,-8.0774,0;1.4821,-8.4434,0;1.9821,-7.5774,0;.616,-7.9434,0;1.116,-7.0774,0;6.4952,-9.7604,0;
Duplicates	CHEMBL107978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107978.sdf