CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI51042_m1 (14593)

Formula C₅H₁₀NO₄S

MW 180.2

InChIKey AFCGFAGUEYAMAO-CEFIVFJTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.36

logP 0.8721

PSA 91.85

MR 39.6865

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.81912

PM7_Total_Energy_ev -2296.42159

PM7_Electronic_Energy_ev -11242.93248

PM7_Dipole_Debye 4.47861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.067

PM7_LUMO_Energy_ev 4.786

PM7_COSMO_Area_square_ang 191.04

PM7_COSMO_Volue_cubic_ang 193.93

PM7_Electron_Affinity_ev -4.786

PM7_Ionization_Energy_ev 6.067

PM7_Energy_Gap_ev 10.853

PM7_Global_Hardness_ev 5.4265

PM7_Global_Softness_ev 0.18428084400626554

PM7_Chemical_Potential_ev -0.6405

PM7_Electronigativity_ev 0.6405

PM7_Back_Donation_Energy_ev -1.356625

PM7_Electrophilicity_ev 0.03779970975767069

OPENEYE_Name 3-acetamidopropane-1-sulfonate

SMILES C(=O)(C)NCCCS(=O)(=O)[O-]

Canonical_SMILES CC(=O)NCCCS(=O)(=O)O

InChI 1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1/fC5H10NO4S/h6H/q-1

InChI_3D 1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

AuxInfo 1/1/N:2,3,4,5,1,6,8,7,9,10,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:21nCCCCCNO-OOOSHHHHHHHHHH/rB:s1;;s3;s3;s1s4;;d1;;;s5s7d9d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;2,5.1962,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;

Duplicates ChEBI51042_m1;ChEBI51042_m2;ChEBI51128

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51042_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51042_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51042_m1.sdf

Formula	C₅H₁₀NO₄S
MW	180.2
InChIKey	AFCGFAGUEYAMAO-CEFIVFJTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.36
logP	0.8721
PSA	91.85
MR	39.6865
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.81912
PM7_Total_Energy_ev	-2296.42159
PM7_Electronic_Energy_ev	-11242.93248
PM7_Dipole_Debye	4.47861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.067
PM7_LUMO_Energy_ev	4.786
PM7_COSMO_Area_square_ang	191.04
PM7_COSMO_Volue_cubic_ang	193.93
PM7_Electron_Affinity_ev	-4.786
PM7_Ionization_Energy_ev	6.067
PM7_Energy_Gap_ev	10.853
PM7_Global_Hardness_ev	5.4265
PM7_Global_Softness_ev	0.18428084400626554
PM7_Chemical_Potential_ev	-0.6405
PM7_Electronigativity_ev	0.6405
PM7_Back_Donation_Energy_ev	-1.356625
PM7_Electrophilicity_ev	0.03779970975767069
OPENEYE_Name	3-acetamidopropane-1-sulfonate
SMILES	C(=O)(C)NCCCS(=O)(=O)[O-]
Canonical_SMILES	CC(=O)NCCCS(=O)(=O)O
InChI	1/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)/p-1/fC5H10NO4S/h6H/q-1
InChI_3D	1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
AuxInfo	1/1/N:2,3,4,5,1,6,8,7,9,10,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:21nCCCCCNO-OOOSHHHHHHHHHH/rB:s1;;s3;s3;s1s4;;d1;;;s5s7d9d10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;2,5.1962,0;1,0,0;.634,4.8301,0;2.366,3.8301,0;1.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;
Duplicates	ChEBI51042_m1;ChEBI51042_m2;ChEBI51128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51042_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51042_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000051000-0000051249/ChEBI51042_m1.sdf