CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50120_p0 (14321)

Formula C₃H₇NS

MW 89.16

InChIKey OGYGFUAIIOPWQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.6091

PSA 37.33

MR 28.7287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.83085

PM7_Total_Energy_ev -825.70194

PM7_Electronic_Energy_ev -3187.36252

PM7_Dipole_Debye 2.4687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 118.86

PM7_COSMO_Volue_cubic_ang 109.06

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -4.338

PM7_Electronigativity_ev 4.338

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 2.2376033293697977

OPENEYE_Name thiazolidine

SMILES C1CSCN1

Canonical_SMILES C1NCCS1

InChI 1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2

InChI_3D 1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2

AuxInfo 1/0/N:1,2,3,4,5/rA:12nCCCNSHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;1.2948,-.4048,0;

Duplicates ChEBI50120_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p0.sdf

Formula	C₃H₇NS
MW	89.16
InChIKey	OGYGFUAIIOPWQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.6091
PSA	37.33
MR	28.7287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.83085
PM7_Total_Energy_ev	-825.70194
PM7_Electronic_Energy_ev	-3187.36252
PM7_Dipole_Debye	2.4687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	118.86
PM7_COSMO_Volue_cubic_ang	109.06
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-4.338
PM7_Electronigativity_ev	4.338
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	2.2376033293697977
OPENEYE_Name	thiazolidine
SMILES	C1CSCN1
Canonical_SMILES	C1NCCS1
InChI	1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2
InChI_3D	1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/rA:12nCCCNSHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;1.2948,-.4048,0;
Duplicates	ChEBI50120_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p0.sdf