CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109934_s0 (10714)

Formula C₁₂H₁₆O₂S

MW 224.32

InChIKey POZMELQZYXUDDD-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.8108

PSA 76.1

MR 65.1438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.56591

PM7_Total_Energy_ev -2457.76495

PM7_Electronic_Energy_ev -15774.41393

PM7_Dipole_Debye 2.28452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 251.33

PM7_COSMO_Volue_cubic_ang 285.88

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 2.6657690347897387

OPENEYE_Name (2~{R},3~{S})-3-phenyl-2-(sulfanylmethyl)pentanoic acid

SMILES c1ccc(cc1)C(CC)C(C(=O)O)CS

Canonical_SMILES CC[C@@H]([C@H](C(=O)O)CS)c1ccccc1

InChI 1/C12H16O2S/c1-2-10(11(8-15)12(13)14)9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O2S/c1-2-10(11(8-15)12(13)14)9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14)/t10-,11-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,5,10,6,11,12,7,13,14,15/E:(4,5)(6,7)(13,14)/F:8,9,1,2,3,4,5,10,6,11,12,7,14,13,15/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6s9;s7s10s11;d7;s7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;-2,3.7604,0;-1,3.7604,0;2,3.7604,0;0,3.7604,0;1,3.7604,0;1.866,5.2604,0;.134,5.2604,0;3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;2,4.2604,0;2,3.2604,0;0,4.2604,0;1,3.2604,0;.134,5.7604,0;3.25,4.1934,0;

Duplicates CHEMBL109934_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109934_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109934_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109934_s0.sdf

Formula	C₁₂H₁₆O₂S
MW	224.32
InChIKey	POZMELQZYXUDDD-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.8108
PSA	76.1
MR	65.1438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.56591
PM7_Total_Energy_ev	-2457.76495
PM7_Electronic_Energy_ev	-15774.41393
PM7_Dipole_Debye	2.28452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	251.33
PM7_COSMO_Volue_cubic_ang	285.88
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	2.6657690347897387
OPENEYE_Name	(2~{R},3~{S})-3-phenyl-2-(sulfanylmethyl)pentanoic acid
SMILES	c1ccc(cc1)C(CC)C(C(=O)O)CS
Canonical_SMILES	CC[C@@H]([C@H](C(=O)O)CS)c1ccccc1
InChI	1/C12H16O2S/c1-2-10(11(8-15)12(13)14)9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O2S/c1-2-10(11(8-15)12(13)14)9-6-4-3-5-7-9/h3-7,10-11,15H,2,8H2,1H3,(H,13,14)/t10-,11-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,5,10,6,11,12,7,13,14,15/E:(4,5)(6,7)(13,14)/F:8,9,1,2,3,4,5,10,6,11,12,7,14,13,15/E:(4,5)(6,7)/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6s9;s7s10s11;d7;s7;s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.7604,0;-2,3.7604,0;-1,3.7604,0;2,3.7604,0;0,3.7604,0;1,3.7604,0;1.866,5.2604,0;.134,5.2604,0;3,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;2,4.2604,0;2,3.2604,0;0,4.2604,0;1,3.2604,0;.134,5.7604,0;3.25,4.1934,0;
Duplicates	CHEMBL109934_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109934_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109934_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109934_s0.sdf