CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195093 (108289)

Formula C₁₀H₁₂O₂S

MW 196.26

InChIKey KLWBFPUIFBSIJV-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

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 1.53

logP 2.0469

PSA 62.6

MR 55.1918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.90623

PM7_Total_Energy_ev -2157.87733

PM7_Electronic_Energy_ev -11330.49435

PM7_Dipole_Debye 3.1015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -0.213

PM7_COSMO_Area_square_ang 234.01

PM7_COSMO_Volue_cubic_ang 242.86

PM7_Electron_Affinity_ev 0.213

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.3745101739130434

OPENEYE_Name 2-(2-phenylethylsulfanyl)acetic acid

SMILES c1ccc(cc1)CCSCC(=O)O

Canonical_SMILES OC(=O)CSCCc1ccccc1

InChI 1/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)

AuxInfo 1/1/N:1,2,3,4,5,8,10,9,6,7,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,10,9,6,7,12,11,13/E:(2,3)(4,5)/rA:25nCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;d7;s7;s9s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;.866,7.5104,0;-.866,7.5104,0;0,5.0104,0;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;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;-.866,8.0104,0;

Duplicates ChEBI195093

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195093.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195093.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195093.sdf

Formula	C₁₀H₁₂O₂S
MW	196.26
InChIKey	KLWBFPUIFBSIJV-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
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	1.53
logP	2.0469
PSA	62.6
MR	55.1918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.90623
PM7_Total_Energy_ev	-2157.87733
PM7_Electronic_Energy_ev	-11330.49435
PM7_Dipole_Debye	3.1015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-0.213
PM7_COSMO_Area_square_ang	234.01
PM7_COSMO_Volue_cubic_ang	242.86
PM7_Electron_Affinity_ev	0.213
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.3745101739130434
OPENEYE_Name	2-(2-phenylethylsulfanyl)acetic acid
SMILES	c1ccc(cc1)CCSCC(=O)O
Canonical_SMILES	OC(=O)CSCCc1ccccc1
InChI	1/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
AuxInfo	1/1/N:1,2,3,4,5,8,10,9,6,7,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,10,9,6,7,12,11,13/E:(2,3)(4,5)/rA:25nCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;d7;s7;s9s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,7.0104,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;.866,7.5104,0;-.866,7.5104,0;0,5.0104,0;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;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;.5,4.0104,0;-.866,8.0104,0;
Duplicates	ChEBI195093
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195093.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195093.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195093.sdf