CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35994 (11712)

Formula C₅H₅NOS

MW 127.16

InChIKey HHXMXAQDOUCLDN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 2

Number_Bonds 14

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 -0.44

logP 0.7007

PSA 45.61

MR 36.049

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.16969

PM7_Total_Energy_ev -1338.32901

PM7_Electronic_Energy_ev -5686.15885

PM7_Dipole_Debye 1.71499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 143.55

PM7_COSMO_Volue_cubic_ang 139.05

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 2.728009027864551

OPENEYE_Name (5~{R})-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one

SMILES C1=CSC2N1C(=O)C2

Canonical_SMILES C1[C@H]2SC=CN2C1=O

InChI 1/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2

InChI_3D 1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1

AuxInfo 1/0/N:1,2,4,3,5,6,7,8/rA:13cCCCCCNOSHHHHH/rB:d1;;s3;s4;s1s3s5;d3;s2s5;s1;s2;s4;s4;s5;/rC:1.9511,-1.3093,0;2.5392,-.5002,0;0,-1.0001,0;;1.0001,0,0;1,-1.0001,0;-.7071,-1.7072,0;1.9514,.3089,0;2.1055,-1.7849,0;3.0392,-.5003,0;-.5,0,0;0,.5,0;.9219,.4939,0;

Duplicates ChEBI35994

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35994.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35994.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35994.sdf

Formula	C₅H₅NOS
MW	127.16
InChIKey	HHXMXAQDOUCLDN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	2
Number_Bonds	14
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	-0.44
logP	0.7007
PSA	45.61
MR	36.049
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.16969
PM7_Total_Energy_ev	-1338.32901
PM7_Electronic_Energy_ev	-5686.15885
PM7_Dipole_Debye	1.71499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	143.55
PM7_COSMO_Volue_cubic_ang	139.05
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	2.728009027864551
OPENEYE_Name	(5~{R})-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILES	C1=CSC2N1C(=O)C2
Canonical_SMILES	C1[C@H]2SC=CN2C1=O
InChI	1/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2
InChI_3D	1S/C5H5NOS/c7-4-3-5-6(4)1-2-8-5/h1-2,5H,3H2/t5-/m1/s1
AuxInfo	1/0/N:1,2,4,3,5,6,7,8/rA:13cCCCCCNOSHHHHH/rB:d1;;s3;s4;s1s3s5;d3;s2s5;s1;s2;s4;s4;s5;/rC:1.9511,-1.3093,0;2.5392,-.5002,0;0,-1.0001,0;;1.0001,0,0;1,-1.0001,0;-.7071,-1.7072,0;1.9514,.3089,0;2.1055,-1.7849,0;3.0392,-.5003,0;-.5,0,0;0,.5,0;.9219,.4939,0;
Duplicates	ChEBI35994
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35994.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35994.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35994.sdf