CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39060_p7 (12620)

Formula C₄H₁₀N₂O₄S

MW 182.19

InChIKey DBXNUXBLKRLWFA-WQDBGGICNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.9

logP -1.296

PSA 122.45

MR 38.8446

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.1218

PM7_Total_Energy_ev -2355.41218

PM7_Electronic_Energy_ev -11086.12846

PM7_Dipole_Debye 20.38277

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.278

PM7_COSMO_Area_square_ang 197.7

PM7_COSMO_Volue_cubic_ang 193.68

PM7_Electron_Affinity_ev 1.278

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 3.429143404611619

OPENEYE_Name 2-[(2-amino-2-oxo-ethyl)ammonio]ethanesulfonate

SMILES C(=O)(C[NH2+]CCS(=O)(=O)[O-])N

Canonical_SMILES NC(=O)C[NH2+]CCS(=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/h6H,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)/p+1

AuxInfo 1/1/N:3,4,2,1,5,6,7,8,9,10,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:21nCCCCNN+OOOO-SHHHHHHHHHH/rB:s1;;s3;s1;s2s3;d1;;;;s4d8d9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-1.634,-4.8301,0;-3.366,-3.8301,0;-3,-5.1962,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;

Duplicates ChEBI39060_p7;ChEBI39062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p7.sdf

Formula	C₄H₁₀N₂O₄S
MW	182.19
InChIKey	DBXNUXBLKRLWFA-WQDBGGICNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.9
logP	-1.296
PSA	122.45
MR	38.8446
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.1218
PM7_Total_Energy_ev	-2355.41218
PM7_Electronic_Energy_ev	-11086.12846
PM7_Dipole_Debye	20.38277
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.278
PM7_COSMO_Area_square_ang	197.7
PM7_COSMO_Volue_cubic_ang	193.68
PM7_Electron_Affinity_ev	1.278
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	3.429143404611619
OPENEYE_Name	2-[(2-amino-2-oxo-ethyl)ammonio]ethanesulfonate
SMILES	C(=O)(C[NH2+]CCS(=O)(=O)[O-])N
Canonical_SMILES	NC(=O)C[NH2+]CCS(=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/h6H,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)/p+1
AuxInfo	1/1/N:3,4,2,1,5,6,7,8,9,10,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:21nCCCCNN+OOOO-SHHHHHHHHHH/rB:s1;;s3;s1;s2s3;d1;;;;s4d8d9s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;-1,-1.7321,0;1,0,0;-1.634,-4.8301,0;-3.366,-3.8301,0;-3,-5.1962,0;-2.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-.25,1.299,0;-1,.866,0;-.567,-1.9821,0;-1.433,-1.4821,0;
Duplicates	ChEBI39060_p7;ChEBI39062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39060_p7.sdf