CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194929 (108116)

Formula C₉H₁₀O₂S

MW 182.24

InChIKey CPQDZXPLQXZJGF-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 3

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 2.3

logP 2.1951

PSA 51.6

MR 49.4425

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.9789

PM7_Total_Energy_ev -2007.58148

PM7_Electronic_Energy_ev -10686.78279

PM7_Dipole_Debye 3.47266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -0.684

PM7_COSMO_Area_square_ang 207.48

PM7_COSMO_Volue_cubic_ang 219.67

PM7_Electron_Affinity_ev 0.684

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 2.7070691367456075

OPENEYE_Name methyl 2-methylsulfanylbenzoate

SMILES c1ccc(c(c1)C(=O)OC)SC

Canonical_SMILES COC(=O)c1ccccc1SC

InChI 1/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3

InChI_3D 1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,10,11,12/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;d7;s7s8;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;-.866,3.5104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;

Duplicates ChEBI194929

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194929.sdf

Formula	C₉H₁₀O₂S
MW	182.24
InChIKey	CPQDZXPLQXZJGF-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	3
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	2.3
logP	2.1951
PSA	51.6
MR	49.4425
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.9789
PM7_Total_Energy_ev	-2007.58148
PM7_Electronic_Energy_ev	-10686.78279
PM7_Dipole_Debye	3.47266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-0.684
PM7_COSMO_Area_square_ang	207.48
PM7_COSMO_Volue_cubic_ang	219.67
PM7_Electron_Affinity_ev	0.684
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	2.7070691367456075
OPENEYE_Name	methyl 2-methylsulfanylbenzoate
SMILES	c1ccc(c(c1)C(=O)OC)SC
Canonical_SMILES	COC(=O)c1ccccc1SC
InChI	1/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3
InChI_3D	1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,10,11,12/rA:22nCCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;d7;s7s8;s6s9;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;2.6054,3.4976,0;-.866,3.5104,0;2.5995,1.4976,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;
Duplicates	ChEBI194929
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194929.sdf