CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194739 (107919)

Formula C₇H₅NO₂S

MW 167.18

InChIKey HSQAPDOVCIFQCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.39098

PSA 70.49

MR 39.904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.76531

PM7_Total_Energy_ev -1879.20213

PM7_Electronic_Energy_ev -8925.03226

PM7_Dipole_Debye 5.39999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 178.46

PM7_COSMO_Volue_cubic_ang 176.68

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 3.2759563450786633

OPENEYE_Name 2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile

SMILES C(#N)c1c2c(cs1)OCCO2

Canonical_SMILES N#Cc1scc2c1OCCO2

InChI 1/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2

InChI_3D 1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2

AuxInfo 1/0/N:6,7,1,2,4,3,5,8,9,10,11/rA:16nCCCCCCCNOOSHHHHH/rB:;s1;d2;d3s4;;s6;t1;s4s6;s5s7;s2s3;s2;s6;s6;s7;s7;/rC:3.0028,-2.2695,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.3117,-3.2205,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;

Duplicates ChEBI194739

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194739.sdf

Formula	C₇H₅NO₂S
MW	167.18
InChIKey	HSQAPDOVCIFQCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.39098
PSA	70.49
MR	39.904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.76531
PM7_Total_Energy_ev	-1879.20213
PM7_Electronic_Energy_ev	-8925.03226
PM7_Dipole_Debye	5.39999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	178.46
PM7_COSMO_Volue_cubic_ang	176.68
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	3.2759563450786633
OPENEYE_Name	2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonitrile
SMILES	C(#N)c1c2c(cs1)OCCO2
Canonical_SMILES	N#Cc1scc2c1OCCO2
InChI	1/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
InChI_3D	1S/C7H5NO2S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4H,1-2H2
AuxInfo	1/0/N:6,7,1,2,4,3,5,8,9,10,11/rA:16nCCCCCCCNOOSHHHHH/rB:;s1;d2;d3s4;;s6;t1;s4s6;s5s7;s2s3;s2;s6;s6;s7;s7;/rC:3.0028,-2.2695,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;;0,-1.0058,0;3.3117,-3.2205,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;
Duplicates	ChEBI194739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194739.sdf