CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48979 (14135)

Formula C₂H₄O₅S

MW 140.11

InChIKey HZWXJJCSDBQVLF-JLSKMEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.38

logP 0.4331

PSA 89.05

MR 23.5488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.84362

PM7_Total_Energy_ev -1953.27814

PM7_Electronic_Energy_ev -7374.35317

PM7_Dipole_Debye 3.96251

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.723

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 143.19

PM7_COSMO_Volue_cubic_ang 130.95

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 11.723

PM7_Energy_Gap_ev 11.106

PM7_Global_Hardness_ev 5.553

PM7_Global_Softness_ev 0.18008283810552855

PM7_Chemical_Potential_ev -6.17

PM7_Electronigativity_ev 6.17

PM7_Back_Donation_Energy_ev -1.38825

PM7_Electrophilicity_ev 3.4277777777777776

OPENEYE_Name sulfo acetate

SMILES C(=O)(C)OS(=O)(=O)O

Canonical_SMILES CC(=O)OS(=O)(=O)O

InChI 1/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)/f/h4H

InChI_3D 1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)

AuxInfo 1/1/N:2,1,3,4,5,6,7,8/E:(4,5,6)/F:2,1,3,6,4,5,7,8/E:(5,6)/CRV:8.6/rA:12nCCOOOOOSHHHH/rB:s1;d1;;;;s1;d4d5s6s7;s2;s2;s2;s6;/rC:;-.5,-.866,0;1,0,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.25,3.0311,0;

Duplicates ChEBI48979

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48979.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48979.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48979.sdf

Formula	C₂H₄O₅S
MW	140.11
InChIKey	HZWXJJCSDBQVLF-JLSKMEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.38
logP	0.4331
PSA	89.05
MR	23.5488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.84362
PM7_Total_Energy_ev	-1953.27814
PM7_Electronic_Energy_ev	-7374.35317
PM7_Dipole_Debye	3.96251
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.723
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	143.19
PM7_COSMO_Volue_cubic_ang	130.95
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	11.723
PM7_Energy_Gap_ev	11.106
PM7_Global_Hardness_ev	5.553
PM7_Global_Softness_ev	0.18008283810552855
PM7_Chemical_Potential_ev	-6.17
PM7_Electronigativity_ev	6.17
PM7_Back_Donation_Energy_ev	-1.38825
PM7_Electrophilicity_ev	3.4277777777777776
OPENEYE_Name	sulfo acetate
SMILES	C(=O)(C)OS(=O)(=O)O
Canonical_SMILES	CC(=O)OS(=O)(=O)O
InChI	1/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)/f/h4H
InChI_3D	1S/C2H4O5S/c1-2(3)7-8(4,5)6/h1H3,(H,4,5,6)
AuxInfo	1/1/N:2,1,3,4,5,6,7,8/E:(4,5,6)/F:2,1,3,6,4,5,7,8/E:(5,6)/CRV:8.6/rA:12nCCOOOOOSHHHH/rB:s1;d1;;;;s1;d4d5s6s7;s2;s2;s2;s6;/rC:;-.5,-.866,0;1,0,0;-.866,2.2321,0;.866,1.2321,0;.5,2.5981,0;-.5,.866,0;0,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.25,3.0311,0;
Duplicates	ChEBI48979
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48979.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48979.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48979.sdf