CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39060_p0 (12619)

Formula C₄H₁₀N₂O₄S

MW 182.19

InChIKey DBXNUXBLKRLWFA-FLQWSKDENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP 0.1211

PSA 117.87

MR 37.5869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.51097

PM7_Total_Energy_ev -2357.20031

PM7_Electronic_Energy_ev -10971.04524

PM7_Dipole_Debye 4.20307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 200.08

PM7_COSMO_Volue_cubic_ang 194.96

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 10.471

PM7_Global_Hardness_ev 5.2355

PM7_Global_Softness_ev 0.19100372457262918

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.308875

PM7_Electrophilicity_ev 2.39184607487346

OPENEYE_Name 2-[(2-amino-2-oxo-ethyl)amino]ethanesulfonic acid

SMILES C(=O)(CNCCS(=O)(=O)O)N

Canonical_SMILES NC(=O)CNCCS(=O)(=O)O

InChI 1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h8H,5H2

InChI_3D 1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)

AuxInfo 1/1/N:3,4,2,1,5,6,7,8,9,10,11/E:(8,9,10)/F:3,4,2,1,5,6,7,10,8,9,11/E:(9,10)/CRV:11.6/rA:21nCCCCNNOOOOSHHHHHHHHHH/rB:s1;;s3;s1;s2s3;d1;;;;s4d8d9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s10;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;1.366,-3.8301,0;-.366,-4.8301,0;1,-5.1962,0;.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;1.5,-5.1962,0;

Duplicates ChEBI39060_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p0.sdf

Formula	C₄H₁₀N₂O₄S
MW	182.19
InChIKey	DBXNUXBLKRLWFA-FLQWSKDENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	0.1211
PSA	117.87
MR	37.5869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.51097
PM7_Total_Energy_ev	-2357.20031
PM7_Electronic_Energy_ev	-10971.04524
PM7_Dipole_Debye	4.20307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	200.08
PM7_COSMO_Volue_cubic_ang	194.96
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	10.471
PM7_Global_Hardness_ev	5.2355
PM7_Global_Softness_ev	0.19100372457262918
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.308875
PM7_Electrophilicity_ev	2.39184607487346
OPENEYE_Name	2-[(2-amino-2-oxo-ethyl)amino]ethanesulfonic acid
SMILES	C(=O)(CNCCS(=O)(=O)O)N
Canonical_SMILES	NC(=O)CNCCS(=O)(=O)O
InChI	1/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)/f/h8H,5H2
InChI_3D	1S/C4H10N2O4S/c5-4(7)3-6-1-2-11(8,9)10/h6H,1-3H2,(H2,5,7)(H,8,9,10)
AuxInfo	1/1/N:3,4,2,1,5,6,7,8,9,10,11/E:(8,9,10)/F:3,4,2,1,5,6,7,10,8,9,11/E:(9,10)/CRV:11.6/rA:21nCCCCNNOOOOSHHHHHHHHHH/rB:s1;;s3;s1;s2s3;d1;;;;s4d8d9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s10;/rC:;-.5,-.866,0;-.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;1.366,-3.8301,0;-.366,-4.8301,0;1,-5.1962,0;.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;.433,-3.2141,0;-.433,-3.7141,0;-.25,1.299,0;-1,.866,0;-1.5,-1.7321,0;1.5,-5.1962,0;
Duplicates	ChEBI39060_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p0.sdf