CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194962 (108150)

Formula C₈H₇NO₂S

MW 181.21

InChIKey FARXIDYHJAANGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.04258

PSA 66.31

MR 44.251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.1886

PM7_Total_Energy_ev -2029.77515

PM7_Electronic_Energy_ev -9968.54956

PM7_Dipole_Debye 4.33685

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.826

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 199.64

PM7_COSMO_Volue_cubic_ang 203.68

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 10.826

PM7_Energy_Gap_ev 9.373

PM7_Global_Hardness_ev 4.6865

PM7_Global_Softness_ev 0.2133788541555532

PM7_Chemical_Potential_ev -6.1395

PM7_Electronigativity_ev 6.1395

PM7_Back_Donation_Energy_ev -1.171625

PM7_Electrophilicity_ev 4.021493678651446

OPENEYE_Name 4-methylsulfonylbenzonitrile

SMILES C(#N)c1ccc(cc1)S(=O)(=O)C

Canonical_SMILES N#Cc1ccc(cc1)S(=O)(=O)C

InChI 1/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3

InChI_3D 1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3

AuxInfo 1/0/N:8,2,3,4,5,1,6,7,9,10,11,12/E:(2,3)(4,5)(10,11)/CRV:12.6/rA:19nCCCCCCCCNOOSHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;t1;;;s7s8d10d11;s2;s3;s4;s5;s8;s8;s8;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,3.0104,0;0,-2,0;0,4.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;

Duplicates ChEBI194962

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194962.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194962.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194962.sdf

Formula	C₈H₇NO₂S
MW	181.21
InChIKey	FARXIDYHJAANGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.04258
PSA	66.31
MR	44.251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.1886
PM7_Total_Energy_ev	-2029.77515
PM7_Electronic_Energy_ev	-9968.54956
PM7_Dipole_Debye	4.33685
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.826
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	199.64
PM7_COSMO_Volue_cubic_ang	203.68
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	10.826
PM7_Energy_Gap_ev	9.373
PM7_Global_Hardness_ev	4.6865
PM7_Global_Softness_ev	0.2133788541555532
PM7_Chemical_Potential_ev	-6.1395
PM7_Electronigativity_ev	6.1395
PM7_Back_Donation_Energy_ev	-1.171625
PM7_Electrophilicity_ev	4.021493678651446
OPENEYE_Name	4-methylsulfonylbenzonitrile
SMILES	C(#N)c1ccc(cc1)S(=O)(=O)C
Canonical_SMILES	N#Cc1ccc(cc1)S(=O)(=O)C
InChI	1/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChI_3D	1S/C8H7NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,1H3
AuxInfo	1/0/N:8,2,3,4,5,1,6,7,9,10,11,12/E:(2,3)(4,5)(10,11)/CRV:12.6/rA:19nCCCCCCCCNOOSHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;t1;;;s7s8d10d11;s2;s3;s4;s5;s8;s8;s8;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,3.0104,0;0,-2,0;0,4.0104,0;1,3.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;
Duplicates	ChEBI194962
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194962.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194962.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194962.sdf