CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191915_s0 (105633)

Formula C₄H₆N₂O₃S

MW 162.16

InChIKey LGLMHMRNPVACGS-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.29

logP 0.0652

PSA 95.27

MR 40.1398

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.46113

PM7_Total_Energy_ev -2005.09553

PM7_Electronic_Energy_ev -9106.3056

PM7_Dipole_Debye 3.56034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 167.46

PM7_COSMO_Volue_cubic_ang 168.83

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 3.177960342754059

OPENEYE_Name (4~{R})-3-nitrosothiazolidine-4-carboxylic acid

SMILES C(=O)(C1CSCN1N=O)O

Canonical_SMILES O=NN1CSC[C@H]1C(=O)O

InChI 1/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/f/h7H

InChI_3D 1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,9,8,10/E:(7,8)/F:2,3,4,1,5,6,9,7,8,10/rA:16cCCCCNNOOOSHHHHHH/rB:;;s1s2;;s3s4s5;d1;d5;s1;s2s3;s2;s2;s3;s3;s4;s9;/rC:-1.7124,-.3608,0;-.3065,.9519,0;1.3131,.9519,0;;1.5883,-.8097,0;1.0014,0,0;-2.3802,.3835,0;2.5829,-.7063,0;-2.0231,-1.3113,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;.0518,-.4973,0;-2.5124,-1.4144,0;

Duplicates ChEBI191915_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191915_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191915_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191915_s0.sdf

Formula	C₄H₆N₂O₃S
MW	162.16
InChIKey	LGLMHMRNPVACGS-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.29
logP	0.0652
PSA	95.27
MR	40.1398
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.46113
PM7_Total_Energy_ev	-2005.09553
PM7_Electronic_Energy_ev	-9106.3056
PM7_Dipole_Debye	3.56034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	167.46
PM7_COSMO_Volue_cubic_ang	168.83
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	3.177960342754059
OPENEYE_Name	(4~{R})-3-nitrosothiazolidine-4-carboxylic acid
SMILES	C(=O)(C1CSCN1N=O)O
Canonical_SMILES	O=NN1CSC[C@H]1C(=O)O
InChI	1/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/f/h7H
InChI_3D	1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,9,8,10/E:(7,8)/F:2,3,4,1,5,6,9,7,8,10/rA:16cCCCCNNOOOSHHHHHH/rB:;;s1s2;;s3s4s5;d1;d5;s1;s2s3;s2;s2;s3;s3;s4;s9;/rC:-1.7124,-.3608,0;-.3065,.9519,0;1.3131,.9519,0;;1.5883,-.8097,0;1.0014,0,0;-2.3802,.3835,0;2.5829,-.7063,0;-2.0231,-1.3113,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;.0518,-.4973,0;-2.5124,-1.4144,0;
Duplicates	ChEBI191915_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191915_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191915_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191915_s0.sdf