CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29253_s0 (8620)

Formula H₂O₄S₂

MW 130.13

InChIKey GRWZHXKQBITJKP-VMHSEWHDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.85

logP 1.0762

PSA 113.02

MR 21.8126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.35869

PM7_Total_Energy_ev -1560.13263

PM7_Electronic_Energy_ev -4905.30106

PM7_Dipole_Debye 0.07846

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 121.81

PM7_COSMO_Volue_cubic_ang 112.87

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 2.7569560191002767

OPENEYE_Name BLAH

SMILES O=S(O)S(=O)O

Canonical_SMILES O[S@](=O)[S@@](=O)O

InChI 1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/f/h1,3H

InChI_3D 1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)

AuxInfo 1/1/N:1,3,2,4,5,6/E:(1,2,3,4)(5,6)/gE:(1,2)/F:3,1,4,2,5,6/E:(1,3)(2,4)(5,6)/rA:8cOOOOSSHH/rB:;;;d1s3;d2s4s5;s3;s4;/rC:;2.5,-.866,0;1.5,.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;1.25,1.299,0;1.25,-2.1651,0;

Duplicates ChEBI29253_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29253_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29253_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29253_s0.sdf

Formula	H₂O₄S₂
MW	130.13
InChIKey	GRWZHXKQBITJKP-VMHSEWHDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.85
logP	1.0762
PSA	113.02
MR	21.8126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.35869
PM7_Total_Energy_ev	-1560.13263
PM7_Electronic_Energy_ev	-4905.30106
PM7_Dipole_Debye	0.07846
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	121.81
PM7_COSMO_Volue_cubic_ang	112.87
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	2.7569560191002767
OPENEYE_Name	BLAH
SMILES	O=S(O)S(=O)O
Canonical_SMILES	O[S@](=O)[S@@](=O)O
InChI	1/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/f/h1,3H
InChI_3D	1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
AuxInfo	1/1/N:1,3,2,4,5,6/E:(1,2,3,4)(5,6)/gE:(1,2)/F:3,1,4,2,5,6/E:(1,3)(2,4)(5,6)/rA:8cOOOOSSHH/rB:;;;d1s3;d2s4s5;s3;s4;/rC:;2.5,-.866,0;1.5,.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;1.25,1.299,0;1.25,-2.1651,0;
Duplicates	ChEBI29253_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29253_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29253_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29253_s0.sdf