CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16668_s0_p7 (5804)

Formula C₂H₇NO₂S

MW 109.14

InChIKey VVIUBCNYACGLLV-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.49

logP -0.6843

PSA 84.15

MR 25.5424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.48474

PM7_Total_Energy_ev -1290.96869

PM7_Electronic_Energy_ev -4762.62765

PM7_Dipole_Debye 16.08832

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.87

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 130.19

PM7_COSMO_Volue_cubic_ang 119.57

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 5.87

PM7_Energy_Gap_ev 5.743

PM7_Global_Hardness_ev 2.8715

PM7_Global_Softness_ev 0.34825004353125544

PM7_Chemical_Potential_ev -2.9985

PM7_Electronigativity_ev 2.9985

PM7_Back_Donation_Energy_ev -0.717875

PM7_Electrophilicity_ev 1.565558462476058

OPENEYE_Name 2-azaniumylethanesulfinate

SMILES C(CS(=O)[O-])[NH3+]

Canonical_SMILES O[S@](=O)CC[NH3+]

InChI 1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h3H

InChI_3D 1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(4,5)/F:m/E:m/rA:13cCCN+OO-SHHHHHHH/rB:s1;s1;;;s2d4s5;s1;s1;s2;s2;s3;s3;s3;/rC:;-1,0,0;1,0,0;-2.5,.866,0;-2.5,-.866,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;1,-.5,0;

Duplicates ChEBI16668_s0_p7;ChEBI57853_s0;ChEBI140741_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p7.sdf

Formula	C₂H₇NO₂S
MW	109.14
InChIKey	VVIUBCNYACGLLV-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.49
logP	-0.6843
PSA	84.15
MR	25.5424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.48474
PM7_Total_Energy_ev	-1290.96869
PM7_Electronic_Energy_ev	-4762.62765
PM7_Dipole_Debye	16.08832
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.87
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	130.19
PM7_COSMO_Volue_cubic_ang	119.57
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	5.87
PM7_Energy_Gap_ev	5.743
PM7_Global_Hardness_ev	2.8715
PM7_Global_Softness_ev	0.34825004353125544
PM7_Chemical_Potential_ev	-2.9985
PM7_Electronigativity_ev	2.9985
PM7_Back_Donation_Energy_ev	-0.717875
PM7_Electrophilicity_ev	1.565558462476058
OPENEYE_Name	2-azaniumylethanesulfinate
SMILES	C(CS(=O)[O-])[NH3+]
Canonical_SMILES	O[S@](=O)CC[NH3+]
InChI	1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h3H
InChI_3D	1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(4,5)/F:m/E:m/rA:13cCCN+OO-SHHHHHHH/rB:s1;s1;;;s2d4s5;s1;s1;s2;s2;s3;s3;s3;/rC:;-1,0,0;1,0,0;-2.5,.866,0;-2.5,-.866,0;-2,0,0;0,-.5,0;0,.5,0;-1,-.5,0;-1,.5,0;1,.5,0;1.5,0,0;1,-.5,0;
Duplicates	ChEBI16668_s0_p7;ChEBI57853_s0;ChEBI140741_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p7.sdf