CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189112_s0 (103362)

Formula C₃H₇O₂S₂

MW 139.21

InChIKey MNTXWEUAWXSXIB-RNIYBFKYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.68

logP 2.132

PSA 77.77

MR 33.9753

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.55452

PM7_Total_Energy_ev -1409.12046

PM7_Electronic_Energy_ev -5580.26866

PM7_Dipole_Debye 9.13711

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.068

PM7_LUMO_Energy_ev 4.398

PM7_COSMO_Area_square_ang 155.69

PM7_COSMO_Volue_cubic_ang 152.54

PM7_Electron_Affinity_ev -4.398

PM7_Ionization_Energy_ev 4.068

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev 0.165

PM7_Electronigativity_ev -0.165

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 0.0032158043940467753

OPENEYE_Name oxido-oxo-propyl-thioxo-$l^{6}-sulfane

SMILES CCCS(=O)(=S)[O-]

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

InChI 1/C3H8O2S2/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1/fC3H7O2S2/q-1

InChI_3D 1S/C3H8O2S2/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5)/F:m/E:m/CRV:7.6/rA:14cCCCO-OSSHHHHHHH/rB:s1;s2;;;;s3s4d5d6;s1;s1;s1;s2;s2;s3;s3;/rC:;0,1,0;0,2,0;0,4,0;-1,3,0;1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;

Duplicates ChEBI189112_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189112_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189112_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189112_s0.sdf

Formula	C₃H₇O₂S₂
MW	139.21
InChIKey	MNTXWEUAWXSXIB-RNIYBFKYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.68
logP	2.132
PSA	77.77
MR	33.9753
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.55452
PM7_Total_Energy_ev	-1409.12046
PM7_Electronic_Energy_ev	-5580.26866
PM7_Dipole_Debye	9.13711
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.068
PM7_LUMO_Energy_ev	4.398
PM7_COSMO_Area_square_ang	155.69
PM7_COSMO_Volue_cubic_ang	152.54
PM7_Electron_Affinity_ev	-4.398
PM7_Ionization_Energy_ev	4.068
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	0.165
PM7_Electronigativity_ev	-0.165
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	0.0032158043940467753
OPENEYE_Name	oxido-oxo-propyl-thioxo-$l^{6}-sulfane
SMILES	CCCS(=O)(=S)[O-]
Canonical_SMILES	CCC[S@](=S)(=O)O
InChI	1/C3H8O2S2/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1/fC3H7O2S2/q-1
InChI_3D	1S/C3H8O2S2/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5)/F:m/E:m/CRV:7.6/rA:14cCCCO-OSSHHHHHHH/rB:s1;s2;;;;s3s4d5d6;s1;s1;s1;s2;s2;s3;s3;/rC:;0,1,0;0,2,0;0,4,0;-1,3,0;1,3,0;0,3,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;
Duplicates	ChEBI189112_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189112_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189112_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189112_s0.sdf