CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50121 (14323)

Formula C₃H₇NS

MW 89.16

InChIKey CZSRXHJVZUBEGW-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 0.69

logP 0.9567

PSA 37.33

MR 28.7287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.42696

PM7_Total_Energy_ev -825.45958

PM7_Electronic_Energy_ev -3192.19457

PM7_Dipole_Debye 2.78198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.714

PM7_LUMO_Energy_ev 0.124

PM7_COSMO_Area_square_ang 118.55

PM7_COSMO_Volue_cubic_ang 108.68

PM7_Electron_Affinity_ev -0.124

PM7_Ionization_Energy_ev 7.714

PM7_Energy_Gap_ev 7.838

PM7_Global_Hardness_ev 3.919

PM7_Global_Softness_ev 0.25516713447307987

PM7_Chemical_Potential_ev -3.795

PM7_Electronigativity_ev 3.795

PM7_Back_Donation_Energy_ev -0.97975

PM7_Electrophilicity_ev 1.837461724929829

OPENEYE_Name isothiazolidine

SMILES C1CNSC1

Canonical_SMILES C1CCNS1

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

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

AuxInfo 1/0/N:1,2,3,4,5/rA:12nCCCNSHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;

Duplicates ChEBI50121

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50121.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50121.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50121.sdf

Formula	C₃H₇NS
MW	89.16
InChIKey	CZSRXHJVZUBEGW-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	0.69
logP	0.9567
PSA	37.33
MR	28.7287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.42696
PM7_Total_Energy_ev	-825.45958
PM7_Electronic_Energy_ev	-3192.19457
PM7_Dipole_Debye	2.78198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.714
PM7_LUMO_Energy_ev	0.124
PM7_COSMO_Area_square_ang	118.55
PM7_COSMO_Volue_cubic_ang	108.68
PM7_Electron_Affinity_ev	-0.124
PM7_Ionization_Energy_ev	7.714
PM7_Energy_Gap_ev	7.838
PM7_Global_Hardness_ev	3.919
PM7_Global_Softness_ev	0.25516713447307987
PM7_Chemical_Potential_ev	-3.795
PM7_Electronigativity_ev	3.795
PM7_Back_Donation_Energy_ev	-0.97975
PM7_Electrophilicity_ev	1.837461724929829
OPENEYE_Name	isothiazolidine
SMILES	C1CNSC1
Canonical_SMILES	C1CCNS1
InChI	1/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2
InChI_3D	1S/C3H7NS/c1-2-4-5-3-1/h4H,1-3H2
AuxInfo	1/0/N:1,2,3,4,5/rA:12nCCCNSHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.789,1.1056,0;
Duplicates	ChEBI50121
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50121.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50121.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50121.sdf