CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00653_m2 (713)

Formula O₄S

MW 96.06

InChIKey QAOWNCQODCNURD-QZGPKWAPNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP 0.428

PSA 82.98

MR 14.2216

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.53438

PM7_Total_Energy_ev -1356.62676

PM7_Electronic_Energy_ev -3647.25426

PM7_Dipole_Debye 0.00263

PM7_Point_Group Td

PM7_HOMO_Energy_ev 0.181

PM7_LUMO_Energy_ev 14.044

PM7_COSMO_Area_square_ang 92.23

PM7_COSMO_Volue_cubic_ang 75.39

PM7_Electron_Affinity_ev -14.044

PM7_Ionization_Energy_ev -0.181

PM7_Energy_Gap_ev 13.863

PM7_Global_Hardness_ev 6.9315

PM7_Global_Softness_ev 0.14426891726177596

PM7_Chemical_Potential_ev 7.1125

PM7_Electronigativity_ev -7.1125

PM7_Back_Donation_Energy_ev -1.732875

PM7_Electrophilicity_ev 3.6491131969992066

OPENEYE_Name sulfate

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)/p-2/fO4S/q-2

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:m/E:m/CRV:5.6/rA:5nO-O-OOS/rB:;;;s1s2d3d4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;

Duplicates DB00653_m2;DB06778_m2;DB08938_m16;DB08938_m17;DB09087_m3;DB09087_m4;DB09322_m1;DB09472_m2;DB11150_m2;DB11171_m6;DB11171_m7;DB11171_m8;DB11239_m2;DB11239_m3;DB11239_m5;DB13257_m2;DB14180_m2;DB14499_m3;DB14530_m1;DB14546;DB15533_m2;DB15760_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00653_m2.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00653_m2.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00653_m2.sdf

Formula	O₄S
MW	96.06
InChIKey	QAOWNCQODCNURD-QZGPKWAPNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	0.428
PSA	82.98
MR	14.2216
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.53438
PM7_Total_Energy_ev	-1356.62676
PM7_Electronic_Energy_ev	-3647.25426
PM7_Dipole_Debye	0.00263
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	0.181
PM7_LUMO_Energy_ev	14.044
PM7_COSMO_Area_square_ang	92.23
PM7_COSMO_Volue_cubic_ang	75.39
PM7_Electron_Affinity_ev	-14.044
PM7_Ionization_Energy_ev	-0.181
PM7_Energy_Gap_ev	13.863
PM7_Global_Hardness_ev	6.9315
PM7_Global_Softness_ev	0.14426891726177596
PM7_Chemical_Potential_ev	7.1125
PM7_Electronigativity_ev	-7.1125
PM7_Back_Donation_Energy_ev	-1.732875
PM7_Electrophilicity_ev	3.6491131969992066
OPENEYE_Name	sulfate
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)/p-2/fO4S/q-2
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:m/E:m/CRV:5.6/rA:5nO-O-OOS/rB:;;;s1s2d3d4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;
Duplicates	DB00653_m2;DB06778_m2;DB08938_m16;DB08938_m17;DB09087_m3;DB09087_m4;DB09322_m1;DB09472_m2;DB11150_m2;DB11171_m6;DB11171_m7;DB11171_m8;DB11239_m2;DB11239_m3;DB11239_m5;DB13257_m2;DB14180_m2;DB14499_m3;DB14530_m1;DB14546;DB15533_m2;DB15760_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00653_m2.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00653_m2.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00653_m2.sdf