CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50495 (14425)

Formula H₂O₂S₃

MW 130.19

InChIKey HOBBGWUQJYXTQU-ICLDPWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 7

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 6

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.1716

PSA 120.12

MR 26.936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.94659

PM7_Total_Energy_ev -1147.0984

PM7_Electronic_Energy_ev -3401.64316

PM7_Dipole_Debye 1.39946

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.188

PM7_LUMO_Energy_ev -2.184

PM7_COSMO_Area_square_ang 128.2

PM7_COSMO_Volue_cubic_ang 119.67

PM7_Electron_Affinity_ev 2.184

PM7_Ionization_Energy_ev 10.188

PM7_Energy_Gap_ev 8.004

PM7_Global_Hardness_ev 4.002

PM7_Global_Softness_ev 0.24987506246876562

PM7_Chemical_Potential_ev -6.186

PM7_Electronigativity_ev 6.186

PM7_Back_Donation_Energy_ev -1.0005

PM7_Electrophilicity_ev 4.780934032983509

OPENEYE_Name BLAH

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

Canonical_SMILES SS(=O)(=O)S

InChI 1/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)/f/h3-4H

InChI_3D 1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/CRV:5.6/rA:7nOOSSSHH/rB:;;;d1d2s3s4;s3;s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;

Duplicates ChEBI50495

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50495.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50495.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50495.sdf

Formula	H₂O₂S₃
MW	130.19
InChIKey	HOBBGWUQJYXTQU-ICLDPWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	7
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	6
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.1716
PSA	120.12
MR	26.936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.94659
PM7_Total_Energy_ev	-1147.0984
PM7_Electronic_Energy_ev	-3401.64316
PM7_Dipole_Debye	1.39946
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.188
PM7_LUMO_Energy_ev	-2.184
PM7_COSMO_Area_square_ang	128.2
PM7_COSMO_Volue_cubic_ang	119.67
PM7_Electron_Affinity_ev	2.184
PM7_Ionization_Energy_ev	10.188
PM7_Energy_Gap_ev	8.004
PM7_Global_Hardness_ev	4.002
PM7_Global_Softness_ev	0.24987506246876562
PM7_Chemical_Potential_ev	-6.186
PM7_Electronigativity_ev	6.186
PM7_Back_Donation_Energy_ev	-1.0005
PM7_Electrophilicity_ev	4.780934032983509
OPENEYE_Name	BLAH
SMILES	O=S(=O)(S)S
Canonical_SMILES	SS(=O)(=O)S
InChI	1/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)/f/h3-4H
InChI_3D	1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(3,4)/F:m/E:m/CRV:5.6/rA:7nOOSSSHH/rB:;;;d1d2s3s4;s3;s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0;1.433,-1.25,0;
Duplicates	ChEBI50495
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50495.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50495.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50495.sdf