CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2361_m3 (561)

Formula H₂O₄S

MW 98.07

InChIKey QAOWNCQODCNURD-KRMADWITNA-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 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 -2.3

logP 0.428

PSA 82.98

MR 14.2216

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.55776

PM7_Total_Energy_ev -1385.2781

PM7_Electronic_Energy_ev -4010.93041

PM7_Dipole_Debye 3.09312

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.161

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 98.47

PM7_COSMO_Volue_cubic_ang 81.93

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 12.161

PM7_Energy_Gap_ev 12.04

PM7_Global_Hardness_ev 6.02

PM7_Global_Softness_ev 0.16611295681063123

PM7_Chemical_Potential_ev -6.141

PM7_Electronigativity_ev 6.141

PM7_Back_Donation_Energy_ev -1.505

PM7_Electrophilicity_ev 3.132216029900332

OPENEYE_Name sulfuric acid

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

Canonical_SMILES OS(=O)(=O)O

InChI 1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H

InChI_3D 1S/H2O4S/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:3,4,1,2,5/E:(1,2)(3,4)/CRV:5.6/rA:7nOOOOSHH/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 ChEBI2361_m3;ChEBI2550_m2;ChEBI2638_m2;ChEBI2638_m3;ChEBI5312_m1;ChEBI5556_m3;ChEBI5899_m2;ChEBI6109_m2;ChEBI6756_m2;ChEBI7003_m2;ChEBI7529_m1;ChEBI7529_m3;ChEBI7529_m4;ChEBI7529_m5;ChEBI7529_m6;ChEBI7935_m2;ChEBI7955_m1;ChEBI8061_m2;ChEBI8310_m2;ChEBI9450_m2;ChEBI9653_m2;ChEBI9984_m2;ChEBI10003_m2;ChEBI26836;ChEBI31233_m2;ChEBI31242_m1;ChEBI31242_m3;ChEBI31255_m2;ChEBI31378_m1;ChEBI31475_m2;ChEBI31670_m2;ChEBI31722_m1;ChEBI31844_m2;ChEBI32158_m1;ChEBI32158_m3;ChEBI32158_m4;ChEBI32295_m2;ChEBI34616_m1;ChEBI50731_m2;ChEBI51063_m3;ChEBI53635_m2;ChEBI53635_m3;ChEBI53636_m2;ChEBI53637_m2;ChEBI55413_m1;ChEBI76597_m2;ChEBI78351_m3;ChEBI78901_m2;ChEBI81774_m2;ChEBI82085_m2;ChEBI83314_m2;ChEBI83333_m1;ChEBI83337_m1;ChEBI90629_m3;ChEBI156544_m2;ChEBI174278_m1;ChEBI176438_m1;ChEBI183389_m1;ChEBI188269_m1;ChEBI188892_m1;ChEBI190734_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m3.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m3.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m3.sdf

Formula	H₂O₄S
MW	98.07
InChIKey	QAOWNCQODCNURD-KRMADWITNA-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	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	-2.3
logP	0.428
PSA	82.98
MR	14.2216
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.55776
PM7_Total_Energy_ev	-1385.2781
PM7_Electronic_Energy_ev	-4010.93041
PM7_Dipole_Debye	3.09312
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.161
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	98.47
PM7_COSMO_Volue_cubic_ang	81.93
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	12.161
PM7_Energy_Gap_ev	12.04
PM7_Global_Hardness_ev	6.02
PM7_Global_Softness_ev	0.16611295681063123
PM7_Chemical_Potential_ev	-6.141
PM7_Electronigativity_ev	6.141
PM7_Back_Donation_Energy_ev	-1.505
PM7_Electrophilicity_ev	3.132216029900332
OPENEYE_Name	sulfuric acid
SMILES	O=S(=O)(O)O
Canonical_SMILES	OS(=O)(=O)O
InChI	1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/f/h1-2H
InChI_3D	1S/H2O4S/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:3,4,1,2,5/E:(1,2)(3,4)/CRV:5.6/rA:7nOOOOSHH/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	ChEBI2361_m3;ChEBI2550_m2;ChEBI2638_m2;ChEBI2638_m3;ChEBI5312_m1;ChEBI5556_m3;ChEBI5899_m2;ChEBI6109_m2;ChEBI6756_m2;ChEBI7003_m2;ChEBI7529_m1;ChEBI7529_m3;ChEBI7529_m4;ChEBI7529_m5;ChEBI7529_m6;ChEBI7935_m2;ChEBI7955_m1;ChEBI8061_m2;ChEBI8310_m2;ChEBI9450_m2;ChEBI9653_m2;ChEBI9984_m2;ChEBI10003_m2;ChEBI26836;ChEBI31233_m2;ChEBI31242_m1;ChEBI31242_m3;ChEBI31255_m2;ChEBI31378_m1;ChEBI31475_m2;ChEBI31670_m2;ChEBI31722_m1;ChEBI31844_m2;ChEBI32158_m1;ChEBI32158_m3;ChEBI32158_m4;ChEBI32295_m2;ChEBI34616_m1;ChEBI50731_m2;ChEBI51063_m3;ChEBI53635_m2;ChEBI53635_m3;ChEBI53636_m2;ChEBI53637_m2;ChEBI55413_m1;ChEBI76597_m2;ChEBI78351_m3;ChEBI78901_m2;ChEBI81774_m2;ChEBI82085_m2;ChEBI83314_m2;ChEBI83333_m1;ChEBI83337_m1;ChEBI90629_m3;ChEBI156544_m2;ChEBI174278_m1;ChEBI176438_m1;ChEBI183389_m1;ChEBI188269_m1;ChEBI188892_m1;ChEBI190734_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m3.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m3.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2361_m3.sdf