CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16668_s0_p0 (5803)

Formula C₂H₇NO₂S

MW 109.14

InChIKey VVIUBCNYACGLLV-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 0.7328

PSA 82.53

MR 24.2847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.36273

PM7_Total_Energy_ev -1293.26225

PM7_Electronic_Energy_ev -4655.41726

PM7_Dipole_Debye 1.04071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev 0.56

PM7_COSMO_Area_square_ang 134.55

PM7_COSMO_Volue_cubic_ang 123.39

PM7_Electron_Affinity_ev -0.56

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 1.8803115200913716

OPENEYE_Name (~{S})-2-aminoethanesulfinic acid

SMILES C(CS(=O)O)N

Canonical_SMILES NCC[S@@](=O)O

InChI 1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h4H

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

AuxInfo 1/1/N:1,2,3,4,5,6/E:(4,5)/F:1,2,3,5,4,6/rA:13cCCNOOSHHHHHHH/rB:s1;s1;;;s2d4s5;s1;s1;s2;s2;s3;s3;s5;/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;-1.25,-.433,0;-1.25,.433,0;3,-.866,0;

Duplicates ChEBI16668_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p0.sdf

Formula	C₂H₇NO₂S
MW	109.14
InChIKey	VVIUBCNYACGLLV-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	0.7328
PSA	82.53
MR	24.2847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.36273
PM7_Total_Energy_ev	-1293.26225
PM7_Electronic_Energy_ev	-4655.41726
PM7_Dipole_Debye	1.04071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	0.56
PM7_COSMO_Area_square_ang	134.55
PM7_COSMO_Volue_cubic_ang	123.39
PM7_Electron_Affinity_ev	-0.56
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	1.8803115200913716
OPENEYE_Name	(~{S})-2-aminoethanesulfinic acid
SMILES	C(CS(=O)O)N
Canonical_SMILES	NCC[S@@](=O)O
InChI	1/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)/f/h4H
InChI_3D	1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(4,5)/F:1,2,3,5,4,6/rA:13cCCNOOSHHHHHHH/rB:s1;s1;;;s2d4s5;s1;s1;s2;s2;s3;s3;s5;/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;-1.25,-.433,0;-1.25,.433,0;3,-.866,0;
Duplicates	ChEBI16668_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16668_s0_p0.sdf