CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194488 (107694)

Formula C₅H₄N₂OS₂

MW 172.22

InChIKey JSZVYHFPIFBAHE-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 1.7661

PSA 115.36

MR 43.8431

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.83351

PM7_Total_Energy_ev -1688.67579

PM7_Electronic_Energy_ev -7725.16294

PM7_Dipole_Debye 1.23281

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.705

PM7_LUMO_Energy_ev -1.276

PM7_COSMO_Area_square_ang 171.24

PM7_COSMO_Volue_cubic_ang 172.75

PM7_Electron_Affinity_ev 1.276

PM7_Ionization_Energy_ev 7.705

PM7_Energy_Gap_ev 6.429

PM7_Global_Hardness_ev 3.2145

PM7_Global_Softness_ev 0.31109037175299425

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -0.803625

PM7_Electrophilicity_ev 3.1365049385596517

OPENEYE_Name 6-amino-4~{H}-dithiolo[4,3-b]pyrrol-5-one

SMILES c1c-2[nH]c(=O)c(c2ss1)N

Canonical_SMILES O=c1[nH]c2c(c1N)ssc2

InChI 1/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10/F:m/rA:14nCCCCCNNOSSHHHH/rB:d1;;s2d3;s3;s2s5;s3;d5;s1;s4s9;s1;s6;s7;s7;/rC:1.8962,-1.6404,0;.9423,-1.3249,0;;.9524,-.3203,0;-.5988,-.807,0;-.0164,-1.6258,0;-.2993,.9541,0;-1.5987,-.7969,0;2.491,-.8305,0;1.9045,-.0146,0;2.0482,-2.1167,0;-.1757,-2.0998,0;-.7873,1.0631,0;.039,1.3223,0;

Duplicates ChEBI194488

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194488.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194488.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194488.sdf

Formula	C₅H₄N₂OS₂
MW	172.22
InChIKey	JSZVYHFPIFBAHE-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	1.7661
PSA	115.36
MR	43.8431
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.83351
PM7_Total_Energy_ev	-1688.67579
PM7_Electronic_Energy_ev	-7725.16294
PM7_Dipole_Debye	1.23281
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.705
PM7_LUMO_Energy_ev	-1.276
PM7_COSMO_Area_square_ang	171.24
PM7_COSMO_Volue_cubic_ang	172.75
PM7_Electron_Affinity_ev	1.276
PM7_Ionization_Energy_ev	7.705
PM7_Energy_Gap_ev	6.429
PM7_Global_Hardness_ev	3.2145
PM7_Global_Softness_ev	0.31109037175299425
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-0.803625
PM7_Electrophilicity_ev	3.1365049385596517
OPENEYE_Name	6-amino-4~{H}-dithiolo[4,3-b]pyrrol-5-one
SMILES	c1c-2[nH]c(=O)c(c2ss1)N
Canonical_SMILES	O=c1[nH]c2c(c1N)ssc2
InChI	1/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10/F:m/rA:14nCCCCCNNOSSHHHH/rB:d1;;s2d3;s3;s2s5;s3;d5;s1;s4s9;s1;s6;s7;s7;/rC:1.8962,-1.6404,0;.9423,-1.3249,0;;.9524,-.3203,0;-.5988,-.807,0;-.0164,-1.6258,0;-.2993,.9541,0;-1.5987,-.7969,0;2.491,-.8305,0;1.9045,-.0146,0;2.0482,-2.1167,0;-.1757,-2.0998,0;-.7873,1.0631,0;.039,1.3223,0;
Duplicates	ChEBI194488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194488.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194488.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194488.sdf