CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194925 (108112)

Formula C₉H₁₀O₂S

MW 182.24

InChIKey MUNSXQQODXYRKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 1.9517

PSA 51.6

MR 49.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.30873

PM7_Total_Energy_ev -2007.59982

PM7_Electronic_Energy_ev -10025.27186

PM7_Dipole_Debye 2.94067

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 214.86

PM7_COSMO_Volue_cubic_ang 215.71

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.2839148502994013

OPENEYE_Name methyl 2-phenylsulfanylacetate

SMILES c1ccc(cc1)SCC(=O)OC

Canonical_SMILES COC(=O)CSc1ccccc1

InChI 1/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChI_3D 1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3

AuxInfo 1/0/N:8,1,2,3,4,5,9,6,7,10,11,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d7;s7s8;s6s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI194925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194925.sdf

Formula	C₉H₁₀O₂S
MW	182.24
InChIKey	MUNSXQQODXYRKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	1.9517
PSA	51.6
MR	49.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.30873
PM7_Total_Energy_ev	-2007.59982
PM7_Electronic_Energy_ev	-10025.27186
PM7_Dipole_Debye	2.94067
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	214.86
PM7_COSMO_Volue_cubic_ang	215.71
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.2839148502994013
OPENEYE_Name	methyl 2-phenylsulfanylacetate
SMILES	c1ccc(cc1)SCC(=O)OC
Canonical_SMILES	COC(=O)CSc1ccccc1
InChI	1/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChI_3D	1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
AuxInfo	1/0/N:8,1,2,3,4,5,9,6,7,10,11,12/E:(3,4)(5,6)/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;d7;s7s8;s6s9;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI194925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194925.sdf