CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39041_p0 (12608)

Formula C₆H₁₅NO₅S

MW 213.25

InChIKey AJTVSSFTXWNIRG-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.43

logP -0.7584

PSA 106.45

MR 46.7114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.67154

PM7_Total_Energy_ev -2778.74767

PM7_Electronic_Energy_ev -14894.40158

PM7_Dipole_Debye 3.9428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev 0.402

PM7_COSMO_Area_square_ang 237.79

PM7_COSMO_Volue_cubic_ang 243.11

PM7_Electron_Affinity_ev -0.402

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 9.92

PM7_Global_Hardness_ev 4.96

PM7_Global_Softness_ev 0.20161290322580644

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.24

PM7_Electrophilicity_ev 2.094290725806452

OPENEYE_Name 2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid

SMILES C(CO)N(CCO)CCS(=O)(=O)O

Canonical_SMILES OCCN(CCS(=O)(=O)O)CCO

InChI 1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h10H

InChI_3D 1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13/E:(1,2)(4,5)(8,9)(10,11,12)/F:1,2,3,4,5,6,7,10,11,12,8,9,13/E:(1,2)(4,5)(8,9)(11,12)/CRV:13.6/rA:28nCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;s4;s5;;s6d8d9s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-1,0,0;-3.366,2.0981,0;-1.634,3.0981,0;2,0,0;-2.5,-2.5981,0;-3,3.4641,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;2.25,.433,0;-2.25,-3.0311,0;-3.5,3.4641,0;

Duplicates ChEBI39041_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p0.sdf

Formula	C₆H₁₅NO₅S
MW	213.25
InChIKey	AJTVSSFTXWNIRG-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.43
logP	-0.7584
PSA	106.45
MR	46.7114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.67154
PM7_Total_Energy_ev	-2778.74767
PM7_Electronic_Energy_ev	-14894.40158
PM7_Dipole_Debye	3.9428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	0.402
PM7_COSMO_Area_square_ang	237.79
PM7_COSMO_Volue_cubic_ang	243.11
PM7_Electron_Affinity_ev	-0.402
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	9.92
PM7_Global_Hardness_ev	4.96
PM7_Global_Softness_ev	0.20161290322580644
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.24
PM7_Electrophilicity_ev	2.094290725806452
OPENEYE_Name	2-[bis(2-hydroxyethyl)amino]ethanesulfonic acid
SMILES	C(CO)N(CCO)CCS(=O)(=O)O
Canonical_SMILES	OCCN(CCS(=O)(=O)O)CCO
InChI	1/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)/f/h10H
InChI_3D	1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,11,8,9,12,13/E:(1,2)(4,5)(8,9)(10,11,12)/F:1,2,3,4,5,6,7,10,11,12,8,9,13/E:(1,2)(4,5)(8,9)(11,12)/CRV:13.6/rA:28nCCCCCCNOOOOOSHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2s3;;;s4;s5;;s6d8d9s12;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;/rC:;-1.5,-.866,0;-1.5,.866,0;1,0,0;-2,-1.7321,0;-2,1.7321,0;-1,0,0;-3.366,2.0981,0;-1.634,3.0981,0;2,0,0;-2.5,-2.5981,0;-3,3.4641,0;-2.5,2.5981,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;-1.067,1.116,0;-1.933,.616,0;1,.5,0;1,-.5,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.433,1.4821,0;-1.567,1.9821,0;2.25,.433,0;-2.25,-3.0311,0;-3.5,3.4641,0;
Duplicates	ChEBI39041_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39041_p0.sdf