CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194801 (107985)

Formula C₈H₆FNS

MW 167.2

InChIKey BJFLSPRQCMQITC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

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 2.28

logP 2.44138

PSA 49.09

MR 42.677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.74299

PM7_Total_Energy_ev -1891.36264

PM7_Electronic_Energy_ev -8198.90742

PM7_Dipole_Debye 2.99767

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.777

PM7_COSMO_Area_square_ang 193.79

PM7_COSMO_Volue_cubic_ang 193.63

PM7_Electron_Affinity_ev 0.777

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.239

PM7_Global_Hardness_ev 4.1195

PM7_Global_Softness_ev 0.24274790629930817

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -1.029875

PM7_Electrophilicity_ev 2.9100269753610877

OPENEYE_Name 2-(4-fluorophenyl)sulfanylacetonitrile

SMILES C(#N)CSc1ccc(cc1)F

Canonical_SMILES N#CCSc1ccc(cc1)F

InChI 1/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2

InChI_3D 1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2

AuxInfo 1/0/N:2,3,4,5,1,8,6,7,10,9,11/E:(1,2)(3,4)/rA:17nCCCCCCCCNFSHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;t1;s6;s7s8;s2;s3;s4;s5;s8;s8;/rC:-1.7321,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI194801

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194801.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194801.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194801.sdf

Formula	C₈H₆FNS
MW	167.2
InChIKey	BJFLSPRQCMQITC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
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	2.28
logP	2.44138
PSA	49.09
MR	42.677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.74299
PM7_Total_Energy_ev	-1891.36264
PM7_Electronic_Energy_ev	-8198.90742
PM7_Dipole_Debye	2.99767
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.777
PM7_COSMO_Area_square_ang	193.79
PM7_COSMO_Volue_cubic_ang	193.63
PM7_Electron_Affinity_ev	0.777
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.239
PM7_Global_Hardness_ev	4.1195
PM7_Global_Softness_ev	0.24274790629930817
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-1.029875
PM7_Electrophilicity_ev	2.9100269753610877
OPENEYE_Name	2-(4-fluorophenyl)sulfanylacetonitrile
SMILES	C(#N)CSc1ccc(cc1)F
Canonical_SMILES	N#CCSc1ccc(cc1)F
InChI	1/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChI_3D	1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
AuxInfo	1/0/N:2,3,4,5,1,8,6,7,10,9,11/E:(1,2)(3,4)/rA:17nCCCCCCCCNFSHHHHHH/rB:;;d2;s3;s2d3;s4d5;s1;t1;s6;s7s8;s2;s3;s4;s5;s8;s8;/rC:-1.7321,4.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI194801
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194801.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194801.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194801.sdf