CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185515_s0 (100139)

Formula C₄H₆O₈S

MW 214.15

InChIKey NEDXTJCJRKUSGT-WCJAAGLVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.57

logP -0.1855

PSA 146.58

MR 36.5064

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.64404

PM7_Total_Energy_ev -3112.21175

PM7_Electronic_Energy_ev -15196.98508

PM7_Dipole_Debye 6.14183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.902

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 192.2

PM7_COSMO_Volue_cubic_ang 195.55

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 11.902

PM7_Energy_Gap_ev 11.268

PM7_Global_Hardness_ev 5.634

PM7_Global_Softness_ev 0.17749378771742988

PM7_Chemical_Potential_ev -6.268

PM7_Electronigativity_ev 6.268

PM7_Back_Donation_Energy_ev -1.4085

PM7_Electrophilicity_ev 3.4866723464678735

OPENEYE_Name (2~{S})-2-sulfooxybutanedioic acid

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

Canonical_SMILES OC(=O)C[C@@H](C(=O)O)OS(=O)(=O)O

InChI 1/C4H6O8S/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/f/h5,7,9H

InChI_3D 1S/C4H6O8S/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,9,6,10,7,8,11,12,13/E:(5,6)(7,8)(9,10,11)/F:3,4,1,2,9,5,10,6,11,7,8,12,13/E:(10,11)/CRV:13.6/rA:19cCCCCOOOOOOOOSHHHHHH/rB:;s1;s2s3;d1;d2;;;s1;s2;;s4;d7d8s11s12;s3;s3;s4;s9;s10;s11;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-3.2321,-1.5981,0;-2.2321,.134,0;-.5,.866,0;-1,-3.4641,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;-4.0311,-.4821,0;

Duplicates ChEBI185515_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185515_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185515_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185515_s0.sdf

Formula	C₄H₆O₈S
MW	214.15
InChIKey	NEDXTJCJRKUSGT-WCJAAGLVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.57
logP	-0.1855
PSA	146.58
MR	36.5064
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.64404
PM7_Total_Energy_ev	-3112.21175
PM7_Electronic_Energy_ev	-15196.98508
PM7_Dipole_Debye	6.14183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.902
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	192.2
PM7_COSMO_Volue_cubic_ang	195.55
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	11.902
PM7_Energy_Gap_ev	11.268
PM7_Global_Hardness_ev	5.634
PM7_Global_Softness_ev	0.17749378771742988
PM7_Chemical_Potential_ev	-6.268
PM7_Electronigativity_ev	6.268
PM7_Back_Donation_Energy_ev	-1.4085
PM7_Electrophilicity_ev	3.4866723464678735
OPENEYE_Name	(2~{S})-2-sulfooxybutanedioic acid
SMILES	C(=O)(CC(C(=O)O)OS(=O)(=O)O)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)OS(=O)(=O)O
InChI	1/C4H6O8S/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/f/h5,7,9H
InChI_3D	1S/C4H6O8S/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,9,6,10,7,8,11,12,13/E:(5,6)(7,8)(9,10,11)/F:3,4,1,2,9,5,10,6,11,7,8,12,13/E:(10,11)/CRV:13.6/rA:19cCCCCOOOOOOOOSHHHHHH/rB:;s1;s2s3;d1;d2;;;s1;s2;;s4;d7d8s11s12;s3;s3;s4;s9;s10;s11;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-3.2321,-1.5981,0;-2.2321,.134,0;-.5,.866,0;-1,-3.4641,0;-3.5981,-.2321,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;-4.0311,-.4821,0;
Duplicates	ChEBI185515_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185515_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185515_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185515_s0.sdf