CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08161 (7728)

Formula C₁₂H₁₆O₂S

MW 224.32

InChIKey HEPZYEZEUMVYDV-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 8

Unbranched_Chain 3

Chiral_Centers 1

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 2.68

logP 2.6399

PSA 76.1

MR 65.1438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.50742

PM7_Total_Energy_ev -2457.97309

PM7_Electronic_Energy_ev -14798.0373

PM7_Dipole_Debye 2.30987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 268.26

PM7_COSMO_Volue_cubic_ang 287.35

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.54

PM7_Global_Hardness_ev 4.27

PM7_Global_Softness_ev 0.234192037470726

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -1.0675

PM7_Electrophilicity_ev 2.6967682669789226

OPENEYE_Name (2~{S})-5-phenyl-2-(sulfanylmethyl)pentanoic acid

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

Canonical_SMILES SC[C@H](C(=O)O)CCCc1ccccc1

InChI 1/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1

AuxInfo 1/1/N:1,2,3,9,4,5,8,10,11,6,12,7,13,14,15/E:(2,3)(5,6)(13,14)/F:1,2,3,9,4,5,8,10,11,6,12,7,14,13,15/E:(2,3)(5,6)/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;;s7s10s11;d7;s7;s11;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,7.0104,0;0,6.0104,0;1.5,5.1444,0;1.5,6.8764,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,6.0104,0;2,6.8764,0;-.433,8.2604,0;

Duplicates DB08161

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08161.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08161.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08161.sdf

Formula	C₁₂H₁₆O₂S
MW	224.32
InChIKey	HEPZYEZEUMVYDV-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	8
Unbranched_Chain	3
Chiral_Centers	1
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	2.68
logP	2.6399
PSA	76.1
MR	65.1438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.50742
PM7_Total_Energy_ev	-2457.97309
PM7_Electronic_Energy_ev	-14798.0373
PM7_Dipole_Debye	2.30987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	268.26
PM7_COSMO_Volue_cubic_ang	287.35
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.54
PM7_Global_Hardness_ev	4.27
PM7_Global_Softness_ev	0.234192037470726
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-1.0675
PM7_Electrophilicity_ev	2.6967682669789226
OPENEYE_Name	(2~{S})-5-phenyl-2-(sulfanylmethyl)pentanoic acid
SMILES	c1ccc(cc1)CCCC(C(=O)O)CS
Canonical_SMILES	SC[C@H](C(=O)O)CCCc1ccccc1
InChI	1/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O2S/c13-12(14)11(9-15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,14)/t11-/m1/s1
AuxInfo	1/1/N:1,2,3,9,4,5,8,10,11,6,12,7,13,14,15/E:(2,3)(5,6)(13,14)/F:1,2,3,9,4,5,8,10,11,6,12,7,14,13,15/E:(2,3)(5,6)/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;;s7s10s11;d7;s7;s11;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,6.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,7.0104,0;0,6.0104,0;1.5,5.1444,0;1.5,6.8764,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,7.0104,0;.5,7.0104,0;-.5,6.0104,0;2,6.8764,0;-.433,8.2604,0;
Duplicates	DB08161
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08161.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08161.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08161.sdf