CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194616_s0 (107789)

Formula C₁₀H₁₂O₂S

MW 196.26

InChIKey QKHQITUHYKZKJI-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 5

Unbranched_Chain 2

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 1.98

logP 2.3929

PSA 62.6

MR 55.1918

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.30972

PM7_Total_Energy_ev -2157.97641

PM7_Electronic_Energy_ev -11649.09883

PM7_Dipole_Debye 2.02816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.161

PM7_COSMO_Area_square_ang 228.96

PM7_COSMO_Volue_cubic_ang 240.97

PM7_Electron_Affinity_ev 0.161

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.579

PM7_Global_Hardness_ev 4.2895

PM7_Global_Softness_ev 0.23312740412635505

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.072375

PM7_Electrophilicity_ev 2.30877144772118

OPENEYE_Name (2~{S})-2-benzylsulfanylpropanoic acid

SMILES c1ccc(cc1)CSC(C(=O)O)C

Canonical_SMILES C[C@@H](C(=O)O)SCc1ccccc1

InChI 1/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,5,9,10,6,7,11,12,13/E:(3,4)(5,6)(11,12)/F:8,1,2,3,4,5,9,10,6,7,12,11,13/E:(3,4)(5,6)/rA:25cCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;d7;s7;s9s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,5.0104,0;-1,5.0104,0;0,3.0104,0;0,5.0104,0;1.5,4.1444,0;1.5,5.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;0,5.5104,0;2,5.8764,0;

Duplicates ChEBI194616_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194616_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194616_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194616_s0.sdf

Formula	C₁₀H₁₂O₂S
MW	196.26
InChIKey	QKHQITUHYKZKJI-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	5
Unbranched_Chain	2
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	1.98
logP	2.3929
PSA	62.6
MR	55.1918
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.30972
PM7_Total_Energy_ev	-2157.97641
PM7_Electronic_Energy_ev	-11649.09883
PM7_Dipole_Debye	2.02816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.161
PM7_COSMO_Area_square_ang	228.96
PM7_COSMO_Volue_cubic_ang	240.97
PM7_Electron_Affinity_ev	0.161
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.579
PM7_Global_Hardness_ev	4.2895
PM7_Global_Softness_ev	0.23312740412635505
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.072375
PM7_Electrophilicity_ev	2.30877144772118
OPENEYE_Name	(2~{S})-2-benzylsulfanylpropanoic acid
SMILES	c1ccc(cc1)CSC(C(=O)O)C
Canonical_SMILES	C[C@@H](C(=O)O)SCc1ccccc1
InChI	1/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,5,9,10,6,7,11,12,13/E:(3,4)(5,6)(11,12)/F:8,1,2,3,4,5,9,10,6,7,12,11,13/E:(3,4)(5,6)/rA:25cCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7s8;d7;s7;s9s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s10;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,5.0104,0;-1,5.0104,0;0,3.0104,0;0,5.0104,0;1.5,4.1444,0;1.5,5.8764,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;-.5,3.0104,0;.5,3.0104,0;0,5.5104,0;2,5.8764,0;
Duplicates	ChEBI194616_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194616_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194616_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194616_s0.sdf