CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194730 (107906)

Formula C₈H₅F₂NS

MW 185.19

InChIKey PYIWAJKEBITMHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 4

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 2.42

logP 2.58048

PSA 49.09

MR 42.635

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.58406

PM7_Total_Energy_ev -2343.46073

PM7_Electronic_Energy_ev -10065.50884

PM7_Dipole_Debye 3.57718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.137

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 198.55

PM7_COSMO_Volue_cubic_ang 200.79

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.137

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.281766591816367

OPENEYE_Name 2-(2,4-difluorophenyl)sulfanylacetonitrile

SMILES C(#N)CSc1ccc(cc1F)F

Canonical_SMILES N#CCSc1ccc(cc1F)F

InChI 1/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2

InChI_3D 1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2

AuxInfo 1/0/N:2,3,1,8,4,5,6,7,10,11,9,12/rA:17nCCCCCCCCNFFSHHHHH/rB:;d2;;s2d4;s4;s3d6;s1;t1;s5;s6;s7s8;s2;s3;s4;s8;s8;/rC:-1.7321,4.0104,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI194730

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194730.sdf

Formula	C₈H₅F₂NS
MW	185.19
InChIKey	PYIWAJKEBITMHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	4
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	2.42
logP	2.58048
PSA	49.09
MR	42.635
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.58406
PM7_Total_Energy_ev	-2343.46073
PM7_Electronic_Energy_ev	-10065.50884
PM7_Dipole_Debye	3.57718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.137
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	198.55
PM7_COSMO_Volue_cubic_ang	200.79
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.137
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.281766591816367
OPENEYE_Name	2-(2,4-difluorophenyl)sulfanylacetonitrile
SMILES	C(#N)CSc1ccc(cc1F)F
Canonical_SMILES	N#CCSc1ccc(cc1F)F
InChI	1/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChI_3D	1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
AuxInfo	1/0/N:2,3,1,8,4,5,6,7,10,11,9,12/rA:17nCCCCCCCCNFFSHHHHH/rB:;d2;;s2d4;s4;s3d6;s1;t1;s5;s6;s7s8;s2;s3;s4;s8;s8;/rC:-1.7321,4.0104,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI194730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194730.sdf