CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50120_p7 (14322)

Formula C₃H₈NS

MW 90.16

InChIKey OGYGFUAIIOPWQD-NKLXSWOLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.32

logP 0.8233

PSA 41.91

MR 29.6914

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.71598

PM7_Total_Energy_ev -832.26943

PM7_Electronic_Energy_ev -3373.5731

PM7_Dipole_Debye 6.27996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.201

PM7_LUMO_Energy_ev -4.795

PM7_COSMO_Area_square_ang 121.55

PM7_COSMO_Volue_cubic_ang 112.61

PM7_Electron_Affinity_ev 4.795

PM7_Ionization_Energy_ev 13.201

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -8.998

PM7_Electronigativity_ev 8.998

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 9.631692124672853

OPENEYE_Name thiazolidin-3-ium

SMILES C1CSC[NH2+]1

Canonical_SMILES C1SCC[NH2+]1

InChI 1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2/p+1/fC3H8NS/h4H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:13nCCCN+SHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;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;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI50120_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p7.sdf

Formula	C₃H₈NS
MW	90.16
InChIKey	OGYGFUAIIOPWQD-NKLXSWOLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.32
logP	0.8233
PSA	41.91
MR	29.6914
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.71598
PM7_Total_Energy_ev	-832.26943
PM7_Electronic_Energy_ev	-3373.5731
PM7_Dipole_Debye	6.27996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.201
PM7_LUMO_Energy_ev	-4.795
PM7_COSMO_Area_square_ang	121.55
PM7_COSMO_Volue_cubic_ang	112.61
PM7_Electron_Affinity_ev	4.795
PM7_Ionization_Energy_ev	13.201
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-8.998
PM7_Electronigativity_ev	8.998
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	9.631692124672853
OPENEYE_Name	thiazolidin-3-ium
SMILES	C1CSC[NH2+]1
Canonical_SMILES	C1SCC[NH2+]1
InChI	1/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2/p+1/fC3H8NS/h4H/q+1
InChI_3D	1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:13nCCCN+SHHHHHHHH/rB:s1;;s1s3;s2s3;s1;s1;s2;s2;s3;s3;s4;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;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI50120_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50120_p7.sdf