CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190015_t0 (104113)

Formula C₄H₇O₆S

MW 183.16

InChIKey IBQFBVHKUPRSDO-KYOGQJPXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.71

logP -1.1227

PSA 120.28

MR 34.4014

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.27018

PM7_Total_Energy_ev -2536.56397

PM7_Electronic_Energy_ev -11610.73697

PM7_Dipole_Debye 5.40148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.327

PM7_LUMO_Energy_ev 3.332

PM7_COSMO_Area_square_ang 178.03

PM7_COSMO_Volue_cubic_ang 181.42

PM7_Electron_Affinity_ev -3.332

PM7_Ionization_Energy_ev 6.327

PM7_Energy_Gap_ev 9.659

PM7_Global_Hardness_ev 4.8295

PM7_Global_Softness_ev 0.20706077233668083

PM7_Chemical_Potential_ev -1.4975

PM7_Electronigativity_ev 1.4975

PM7_Back_Donation_Energy_ev -1.207375

PM7_Electrophilicity_ev 0.2321675380474169

OPENEYE_Name (2~{S})-2,4-dihydroxy-3-oxo-butane-1-sulfonate

SMILES C(=O)(CO)C(CS(=O)(=O)[O-])O

Canonical_SMILES OCC(=O)[C@@H](CS(=O)(=O)O)O

InChI 1/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/p-1/fC4H7O6S/q-1

InChI_3D 1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/t4-/m1/s1

AuxInfo 1/1/N:2,3,1,4,9,6,10,5,7,8,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:18cCCCCO-OOOOOSHHHHHHH/rB:s1;;s1s3;;d1;;;s2;s4;s3s5d7d8;s2;s2;s3;s3;s4;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-2,3.4641,0;1,0,0;-.634,3.0981,0;-2.366,2.0981,0;-1,-1.7321,0;.366,1.366,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.75,-2.1651,0;.799,1.116,0;

Duplicates ChEBI190015_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190015_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190015_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190015_t0.sdf

Formula	C₄H₇O₆S
MW	183.16
InChIKey	IBQFBVHKUPRSDO-KYOGQJPXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.71
logP	-1.1227
PSA	120.28
MR	34.4014
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.27018
PM7_Total_Energy_ev	-2536.56397
PM7_Electronic_Energy_ev	-11610.73697
PM7_Dipole_Debye	5.40148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.327
PM7_LUMO_Energy_ev	3.332
PM7_COSMO_Area_square_ang	178.03
PM7_COSMO_Volue_cubic_ang	181.42
PM7_Electron_Affinity_ev	-3.332
PM7_Ionization_Energy_ev	6.327
PM7_Energy_Gap_ev	9.659
PM7_Global_Hardness_ev	4.8295
PM7_Global_Softness_ev	0.20706077233668083
PM7_Chemical_Potential_ev	-1.4975
PM7_Electronigativity_ev	1.4975
PM7_Back_Donation_Energy_ev	-1.207375
PM7_Electrophilicity_ev	0.2321675380474169
OPENEYE_Name	(2~{S})-2,4-dihydroxy-3-oxo-butane-1-sulfonate
SMILES	C(=O)(CO)C(CS(=O)(=O)[O-])O
Canonical_SMILES	OCC(=O)[C@@H](CS(=O)(=O)O)O
InChI	1/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/p-1/fC4H7O6S/q-1
InChI_3D	1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/t4-/m1/s1
AuxInfo	1/1/N:2,3,1,4,9,6,10,5,7,8,11/E:(8,9,10)/F:m/E:m/CRV:11.6/rA:18cCCCCO-OOOOOSHHHHHHH/rB:s1;;s1s3;;d1;;;s2;s4;s3s5d7d8;s2;s2;s3;s3;s4;s9;s10;/rC:;-.5,-.866,0;-1,1.7321,0;-.5,.866,0;-2,3.4641,0;1,0,0;-.634,3.0981,0;-2.366,2.0981,0;-1,-1.7321,0;.366,1.366,0;-1.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;-.75,-2.1651,0;.799,1.116,0;
Duplicates	ChEBI190015_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190015_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190015_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190015_t0.sdf