CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194736 (107914)

Formula C₉H₁₂OS

MW 168.25

InChIKey PMUOKYKJIKZPIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.9769

PSA 45.31

MR 48.6745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.36253

PM7_Total_Energy_ev -1739.42046

PM7_Electronic_Energy_ev -9524.91587

PM7_Dipole_Debye 3.04544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 198.89

PM7_COSMO_Volue_cubic_ang 213.88

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.096784814725115

OPENEYE_Name 2,2-dimethyl-1-(2-thienyl)propan-1-one

SMILES c1cc(sc1)C(=O)C(C)(C)C

Canonical_SMILES O=C(C(C)(C)C)c1cccs1

InChI 1/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3

InChI_3D 1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3

AuxInfo 1/0/N:6,7,8,1,2,3,4,5,9,10,11/E:(1,2,3)/rA:23nCCCCCCCCCOSHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s5s6s7s8;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.6772,1.3315,0;2.3368,-.1529,0;3.7492,-.0809,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.3061,1.6666,0;4.0483,.9964,0;4.0123,1.7026,0;2.7079,-.488,0;1.9657,.1822,0;2.0017,-.524,0;4.0843,.2902,0;3.4141,-.452,0;4.1203,-.4159,0;

Duplicates ChEBI194736

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194736.sdf

Formula	C₉H₁₂OS
MW	168.25
InChIKey	PMUOKYKJIKZPIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.9769
PSA	45.31
MR	48.6745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.36253
PM7_Total_Energy_ev	-1739.42046
PM7_Electronic_Energy_ev	-9524.91587
PM7_Dipole_Debye	3.04544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	198.89
PM7_COSMO_Volue_cubic_ang	213.88
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.096784814725115
OPENEYE_Name	2,2-dimethyl-1-(2-thienyl)propan-1-one
SMILES	c1cc(sc1)C(=O)C(C)(C)C
Canonical_SMILES	O=C(C(C)(C)C)c1cccs1
InChI	1/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
InChI_3D	1S/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3
AuxInfo	1/0/N:6,7,8,1,2,3,4,5,9,10,11/E:(1,2,3)/rA:23nCCCCCCCCCOSHHHHHHHHHHHH/rB:s1;d1;d2;s4;;;;s5s6s7s8;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.6772,1.3315,0;2.3368,-.1529,0;3.7492,-.0809,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.3061,1.6666,0;4.0483,.9964,0;4.0123,1.7026,0;2.7079,-.488,0;1.9657,.1822,0;2.0017,-.524,0;4.0843,.2902,0;3.4141,-.452,0;4.1203,-.4159,0;
Duplicates	ChEBI194736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194736.sdf