CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191157_p7 (105023)

Formula C₈H₁₂N₄O₂S₂

MW 260.33

InChIKey JEGZXDCDUSGFSB-ZILZHLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 2.3707

PSA 179.62

MR 66.4503

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.53776

PM7_Total_Energy_ev -2832.27892

PM7_Electronic_Energy_ev -18565.57215

PM7_Dipole_Debye 6.06676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 231.68

PM7_COSMO_Volue_cubic_ang 278.07

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 6.849

PM7_Global_Hardness_ev 3.4245

PM7_Global_Softness_ev 0.2920134326179004

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -0.856125

PM7_Electrophilicity_ev 3.426657942765367

OPENEYE_Name 3-[[2-(diaminomethyleneammonio)thiazol-4-yl]methylsulfanyl]propanoate

SMILES c1c(nc(s1)[NH+]=C(N)N)CSCCC(=O)[O-]

Canonical_SMILES OC(=O)CCSCc1csc(n1)[NH]=C(N)N

InChI 1/C8H12N4O2S2/c9-7(10)12-8-11-5(4-16-8)3-15-2-1-6(13)14/h4H,1-3H2,(H,13,14)(H4,9,10,11,12)/f/h12H,9-10H2

InChI_3D 1S/C8H13N4O2S2/c9-7(10)12-8-11-5(4-16-8)3-15-2-1-6(13)14/h4,12H,1-3,9-10H2,(H,13,14)

AuxInfo 1/1/N:7,8,6,1,2,4,5,3,11,12,9,10,13,14,16,15/E:(9,10)(13,14)/F:m/E:m/rA:28nCCCCCCCCNN+NNOO-SSHHHHHHHHHHHH/rB:d1;;;;s2;s4;s7;s2d3;s3d5;s5;s5;d4;s4;s1s3;s6s8;s1;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s10;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;3.4252,2.5453,0;-3.9387,-3.9353,0;-2.5388,-4.9553,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;

Duplicates ChEBI191157_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191157_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191157_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191157_p7.sdf

Formula	C₈H₁₂N₄O₂S₂
MW	260.33
InChIKey	JEGZXDCDUSGFSB-ZILZHLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	2.3707
PSA	179.62
MR	66.4503
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.53776
PM7_Total_Energy_ev	-2832.27892
PM7_Electronic_Energy_ev	-18565.57215
PM7_Dipole_Debye	6.06676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	231.68
PM7_COSMO_Volue_cubic_ang	278.07
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	6.849
PM7_Global_Hardness_ev	3.4245
PM7_Global_Softness_ev	0.2920134326179004
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-0.856125
PM7_Electrophilicity_ev	3.426657942765367
OPENEYE_Name	3-[[2-(diaminomethyleneammonio)thiazol-4-yl]methylsulfanyl]propanoate
SMILES	c1c(nc(s1)[NH+]=C(N)N)CSCCC(=O)[O-]
Canonical_SMILES	OC(=O)CCSCc1csc(n1)[NH]=C(N)N
InChI	1/C8H12N4O2S2/c9-7(10)12-8-11-5(4-16-8)3-15-2-1-6(13)14/h4H,1-3H2,(H,13,14)(H4,9,10,11,12)/f/h12H,9-10H2
InChI_3D	1S/C8H13N4O2S2/c9-7(10)12-8-11-5(4-16-8)3-15-2-1-6(13)14/h4,12H,1-3,9-10H2,(H,13,14)
AuxInfo	1/1/N:7,8,6,1,2,4,5,3,11,12,9,10,13,14,16,15/E:(9,10)(13,14)/F:m/E:m/rA:28nCCCCCCCCNN+NNOO-SSHHHHHHHHHHHH/rB:d1;;;;s2;s4;s7;s2d3;s3d5;s5;s5;d4;s4;s1s3;s6s8;s1;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s10;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-.5889,-.8082,0;-2.3554,-3.2329,0;-1.7666,-2.4247,0;1.0014,0,0;2.2646,1.2597,0;1.7315,2.9076,0;3.4252,2.5453,0;-3.9387,-3.9353,0;-2.5388,-4.9553,0;.5007,1.5426,0;-1.1777,-1.6165,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-2.7596,-2.9385,0;-1.9513,-3.5274,0;-2.1707,-2.1303,0;-1.3625,-2.7191,0;1.2558,2.7538,0;1.8361,3.3966,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;
Duplicates	ChEBI191157_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191157_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191157_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191157_p7.sdf