CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35991 (11710)

Formula C₅H₇NOS

MW 129.18

InChIKey WSHJJCPTKWSMRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 0.2295

PSA 45.61

MR 36.523

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.4368

PM7_Total_Energy_ev -1366.09272

PM7_Electronic_Energy_ev -6137.58837

PM7_Dipole_Debye 2.03922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 146.96

PM7_COSMO_Volue_cubic_ang 145.02

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.841413878416588

OPENEYE_Name (5~{R})-4-thia-1-azabicyclo[3.2.0]heptan-7-one

SMILES C1(=O)CC2N1CCS2

Canonical_SMILES O=C1C[C@@H]2N1CCS2

InChI 1/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2

InChI_3D 1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1

AuxInfo 1/0/N:3,4,2,1,5,6,7,8/rA:15cCCCCCNOSHHHHHHH/rB:s1;;s3;s2;s1s3s5;d1;s4s5;s2;s2;s3;s3;s4;s4;s5;/rC:0,-1.0001,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;1,-1.0001,0;-.7071,-1.7072,0;1.9514,.3089,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;1.7477,-1.766,0;2.9108,-.1657,0;2.9107,-.8348,0;.9219,.4939,0;

Duplicates ChEBI35991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35991.sdf

Formula	C₅H₇NOS
MW	129.18
InChIKey	WSHJJCPTKWSMRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	0.2295
PSA	45.61
MR	36.523
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.4368
PM7_Total_Energy_ev	-1366.09272
PM7_Electronic_Energy_ev	-6137.58837
PM7_Dipole_Debye	2.03922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	146.96
PM7_COSMO_Volue_cubic_ang	145.02
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.841413878416588
OPENEYE_Name	(5~{R})-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILES	C1(=O)CC2N1CCS2
Canonical_SMILES	O=C1C[C@@H]2N1CCS2
InChI	1/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2
InChI_3D	1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1
AuxInfo	1/0/N:3,4,2,1,5,6,7,8/rA:15cCCCCCNOSHHHHHHH/rB:s1;;s3;s2;s1s3s5;d1;s4s5;s2;s2;s3;s3;s4;s4;s5;/rC:0,-1.0001,0;;1.9511,-1.3093,0;2.5392,-.5002,0;1.0001,0,0;1,-1.0001,0;-.7071,-1.7072,0;1.9514,.3089,0;-.5,0,0;0,.5,0;2.3841,-1.5594,0;1.7477,-1.766,0;2.9108,-.1657,0;2.9107,-.8348,0;.9219,.4939,0;
Duplicates	ChEBI35991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35991.sdf