CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17141_p7 (6170)

Formula C₂H₈NS

MW 78.15

InChIKey UFULAYFCSOUIOV-XNHIHFBINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP -0.26

logP -0.8419

PSA 66.44

MR 23.6221

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.02699

PM7_Total_Energy_ev -709.75867

PM7_Electronic_Energy_ev -2543.41108

PM7_Dipole_Debye 10.13129

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.544

PM7_LUMO_Energy_ev -4.393

PM7_COSMO_Area_square_ang 119.13

PM7_COSMO_Volue_cubic_ang 104.96

PM7_Electron_Affinity_ev 4.393

PM7_Ionization_Energy_ev 12.544

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -8.4685

PM7_Electronigativity_ev 8.4685

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 8.798367347564716

OPENEYE_Name 2-sulfanylethylammonium

SMILES C(CS)[NH3+]

Canonical_SMILES SCC[NH3+]

InChI 1/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1/fC2H8NS/h3H/q+1

InChI_3D 1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1

AuxInfo 1/1/N:1,2,3,4/F:m/rA:12nCCN+SHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s3;/rC:;-1,0,0;1,0,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;-2.25,-.433,0;1,-.5,0;

Duplicates ChEBI17141_p7;ChEBI50386_m2_p7;ChEBI58029

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17141_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17141_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17141_p7.sdf

Formula	C₂H₈NS
MW	78.15
InChIKey	UFULAYFCSOUIOV-XNHIHFBINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	-0.26
logP	-0.8419
PSA	66.44
MR	23.6221
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.02699
PM7_Total_Energy_ev	-709.75867
PM7_Electronic_Energy_ev	-2543.41108
PM7_Dipole_Debye	10.13129
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.544
PM7_LUMO_Energy_ev	-4.393
PM7_COSMO_Area_square_ang	119.13
PM7_COSMO_Volue_cubic_ang	104.96
PM7_Electron_Affinity_ev	4.393
PM7_Ionization_Energy_ev	12.544
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-8.4685
PM7_Electronigativity_ev	8.4685
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	8.798367347564716
OPENEYE_Name	2-sulfanylethylammonium
SMILES	C(CS)[NH3+]
Canonical_SMILES	SCC[NH3+]
InChI	1/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1/fC2H8NS/h3H/q+1
InChI_3D	1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4/F:m/rA:12nCCN+SHHHHHHHH/rB:s1;s1;s2;s1;s1;s2;s2;s3;s3;s4;s3;/rC:;-1,0,0;1,0,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;-2.25,-.433,0;1,-.5,0;
Duplicates	ChEBI17141_p7;ChEBI50386_m2_p7;ChEBI58029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17141_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17141_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17141_p7.sdf