CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195122 (108316)

Formula C₆H₅NO₂S₂

MW 187.23

InChIKey JWLFPYPXODBUFB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 3

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 0.74

logP 2.12618

PSA 94.55

MR 41.969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.05547

PM7_Total_Energy_ev -1933.23748

PM7_Electronic_Energy_ev -8956.50074

PM7_Dipole_Debye 7.49678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -1.232

PM7_COSMO_Area_square_ang 190.41

PM7_COSMO_Volue_cubic_ang 195.78

PM7_Electron_Affinity_ev 1.232

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 3.5184071513353117

OPENEYE_Name 2-(2-thienylsulfonyl)acetonitrile

SMILES C(#N)CS(=O)(=O)c1cccs1

Canonical_SMILES N#CCS(=O)(=O)c1cccs1

InChI 1/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2

InChI_3D 1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2

AuxInfo 1/0/N:2,3,1,4,6,5,7,8,9,10,11/E:(8,9)/CRV:11.6/rA:16nCCCCCCNOOSSHHHHH/rB:;s2;d2;d3;s1;t1;;;s4s5;s5s6d8d9;s2;s3;s4;s6;s6;/rC:4.1678,1.8749,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;5.1193,2.1825,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates ChEBI195122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195122.sdf

Formula	C₆H₅NO₂S₂
MW	187.23
InChIKey	JWLFPYPXODBUFB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	3
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	0.74
logP	2.12618
PSA	94.55
MR	41.969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.05547
PM7_Total_Energy_ev	-1933.23748
PM7_Electronic_Energy_ev	-8956.50074
PM7_Dipole_Debye	7.49678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-1.232
PM7_COSMO_Area_square_ang	190.41
PM7_COSMO_Volue_cubic_ang	195.78
PM7_Electron_Affinity_ev	1.232
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	3.5184071513353117
OPENEYE_Name	2-(2-thienylsulfonyl)acetonitrile
SMILES	C(#N)CS(=O)(=O)c1cccs1
Canonical_SMILES	N#CCS(=O)(=O)c1cccs1
InChI	1/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
InChI_3D	1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
AuxInfo	1/0/N:2,3,1,4,6,5,7,8,9,10,11/E:(8,9)/CRV:11.6/rA:16nCCCCCCNOOSSHHHHH/rB:;s2;d2;d3;s1;t1;;;s4s5;s5s6d8d9;s2;s3;s4;s6;s6;/rC:4.1678,1.8749,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.2163,1.5672,0;5.1193,2.1825,0;1.9571,2.211,0;2.5725,.308,0;.5008,1.5426,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	ChEBI195122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195122.sdf