CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107938_s0 (8496)

Formula C₁₇H₁₈O₂S

MW 286.39

InChIKey QGKUCOODYMVNGO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

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 4.32

logP 4.6537

PSA 62.6

MR 84.7578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.69085

PM7_Total_Energy_ev -3098.8922

PM7_Electronic_Energy_ev -21011.73675

PM7_Dipole_Debye 1.62088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 323.23

PM7_COSMO_Volue_cubic_ang 354.08

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 2.4804938736161213

OPENEYE_Name (2~{R})-2-[4-(3-ethylsulfanylphenyl)phenyl]propanoic acid

SMILES c1cc(cc(c1)SCC)c2ccc(cc2)C(C(=O)O)C

Canonical_SMILES CCSc1cccc(c1)c1ccc(cc1)[C@H](C(=O)O)C

InChI 1/C17H18O2S/c1-3-20-16-6-4-5-15(11-16)14-9-7-13(8-10-14)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H18O2S/c1-3-20-16-6-4-5-15(11-16)14-9-7-13(8-10-14)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1

AuxInfo 1/1/N:14,15,16,1,2,7,5,6,3,4,8,17,11,9,10,12,13,18,19,20/E:(7,8)(9,10)(18,19)/F:14,15,16,1,2,7,5,6,3,4,8,17,11,9,10,12,13,19,18,20/E:(7,8)(9,10)/rA:38cCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;;;;s14;s11s13s15;d13;s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;3.4679,-.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;5.852,-2.3899,0;-1.7321,4.0104,0;5.4879,-1.0234,0;-.866,3.5104,0;4.9867,-1.8887,0;5.8505,-3.3899,0;6.7187,-1.8912,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;3.9006,.2443,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;5.9206,-1.274,0;5.0553,-.7727,0;5.7386,-.5907,0;-.616,3.9434,0;-1.116,3.0774,0;4.736,-2.3213,0;7.1514,-2.1418,0;

Duplicates CHEMBL107938_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107938_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107938_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107938_s0.sdf

Formula	C₁₇H₁₈O₂S
MW	286.39
InChIKey	QGKUCOODYMVNGO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
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	4.32
logP	4.6537
PSA	62.6
MR	84.7578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.69085
PM7_Total_Energy_ev	-3098.8922
PM7_Electronic_Energy_ev	-21011.73675
PM7_Dipole_Debye	1.62088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	323.23
PM7_COSMO_Volue_cubic_ang	354.08
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	2.4804938736161213
OPENEYE_Name	(2~{R})-2-[4-(3-ethylsulfanylphenyl)phenyl]propanoic acid
SMILES	c1cc(cc(c1)SCC)c2ccc(cc2)C(C(=O)O)C
Canonical_SMILES	CCSc1cccc(c1)c1ccc(cc1)[C@H](C(=O)O)C
InChI	1/C17H18O2S/c1-3-20-16-6-4-5-15(11-16)14-9-7-13(8-10-14)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H18O2S/c1-3-20-16-6-4-5-15(11-16)14-9-7-13(8-10-14)12(2)17(18)19/h4-12H,3H2,1-2H3,(H,18,19)/t12-/m1/s1
AuxInfo	1/1/N:14,15,16,1,2,7,5,6,3,4,8,17,11,9,10,12,13,18,19,20/E:(7,8)(9,10)(18,19)/F:14,15,16,1,2,7,5,6,3,4,8,17,11,9,10,12,13,19,18,20/E:(7,8)(9,10)/rA:38cCCCCCCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;d7s8;;;;s14;s11s13s15;d13;s13;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;;1.7284,-1.0038,0;2.5981,.4975,0;2.5982,-1.5076,0;3.4679,-.0063,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;0,2.0104,0;5.852,-2.3899,0;-1.7321,4.0104,0;5.4879,-1.0234,0;-.866,3.5104,0;4.9867,-1.8887,0;5.8505,-3.3899,0;6.7187,-1.8912,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2947,-1.2525,0;2.5981,.9975,0;2.596,-2.0076,0;3.9006,.2443,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;5.9206,-1.274,0;5.0553,-.7727,0;5.7386,-.5907,0;-.616,3.9434,0;-1.116,3.0774,0;4.736,-2.3213,0;7.1514,-2.1418,0;
Duplicates	CHEMBL107938_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107938_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107938_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107938_s0.sdf