CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15138 (4883)

Formula H₂S

MW 34.08

InChIKey RWSOTUBLDIXVET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 3

Number_Heavy_Atoms 1

Number_Rings 0

Number_Bonds 2

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP 0.1128

PSA 25.3

MR 10.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.34361

PM7_Total_Energy_ev -203.84678

PM7_Electronic_Energy_ev -310.05075

PM7_Dipole_Debye 1.79161

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 60.95

PM7_COSMO_Volue_cubic_ang 44.18

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 3.054263304419177

OPENEYE_Name hydrogen sulfide

SMILES S

Canonical_SMILES S

InChI 1/H2S/h1H2

InChI_3D 1S/H2S/h1H2

AuxInfo 1/0/N:1/rA:3nSHH/rB:s1;s1;/rC:;.5,0,0;-.25,-.433,0;

Duplicates ChEBI15138;ChEBI16136;ChEBI29316;ChEBI29324_s0;ChEBI29832;ChEBI32590_m2;ChEBI33351;ChEBI37979;ChEBI37980;ChEBI37981;ChEBI37982;ChEBI37983;ChEBI37984;ChEBI37985;ChEBI51110_m2;ChEBI51114_m1;ChEBI75861_m2;ChEBI75899_m3;ChEBI75899_m4;ChEBI75899_m5;ChEBI76208_m3;ChEBI76209_m3;ChEBI81055_m2;ChEBI86202_m3;ChEBI86202_m4;ChEBI86238_m4;ChEBI86238_m5;ChEBI86238_m6;ChEBI86238_m7;ChEBI176604;ChEBI176605;ChEBI176606;ChEBI176607

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15138.sdf

Formula	H₂S
MW	34.08
InChIKey	RWSOTUBLDIXVET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	3
Number_Heavy_Atoms	1
Number_Rings	0
Number_Bonds	2
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	0.1128
PSA	25.3
MR	10.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.34361
PM7_Total_Energy_ev	-203.84678
PM7_Electronic_Energy_ev	-310.05075
PM7_Dipole_Debye	1.79161
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	60.95
PM7_COSMO_Volue_cubic_ang	44.18
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	3.054263304419177
OPENEYE_Name	hydrogen sulfide
SMILES	S
Canonical_SMILES	S
InChI	1/H2S/h1H2
InChI_3D	1S/H2S/h1H2
AuxInfo	1/0/N:1/rA:3nSHH/rB:s1;s1;/rC:;.5,0,0;-.25,-.433,0;
Duplicates	ChEBI15138;ChEBI16136;ChEBI29316;ChEBI29324_s0;ChEBI29832;ChEBI32590_m2;ChEBI33351;ChEBI37979;ChEBI37980;ChEBI37981;ChEBI37982;ChEBI37983;ChEBI37984;ChEBI37985;ChEBI51110_m2;ChEBI51114_m1;ChEBI75861_m2;ChEBI75899_m3;ChEBI75899_m4;ChEBI75899_m5;ChEBI76208_m3;ChEBI76209_m3;ChEBI81055_m2;ChEBI86202_m3;ChEBI86202_m4;ChEBI86238_m4;ChEBI86238_m5;ChEBI86238_m6;ChEBI86238_m7;ChEBI176604;ChEBI176605;ChEBI176606;ChEBI176607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15138.sdf