CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191111_p0 (104973)

Formula C₉H₁₄N₄O₂S₂

MW 274.36

InChIKey LNBNICMKLBBRMB-OUBFLUSYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.79

logP 2.2449

PSA 157.13

MR 69.8078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.05858

PM7_Total_Energy_ev -2983.40791

PM7_Electronic_Energy_ev -18898.15803

PM7_Dipole_Debye 4.52146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.3

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 280.92

PM7_COSMO_Volue_cubic_ang 309.3

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.3

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.4098087339845238

OPENEYE_Name methyl 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]propanoate

SMILES c1c(nc(s1)N=C(N)N)CSCCC(=O)OC

Canonical_SMILES COC(=O)CCSCc1csc(n1)N=C(N)N

InChI 1/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)/f/h10-11H2

InChI_3D 1S/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)

AuxInfo 1/1/N:6,8,9,7,1,2,4,5,3,12,13,10,11,14,15,17,16/E:(10,11)/F:m/E:m/rA:31nCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHH/rB:d1;;;;;s2;s4;s8;s2d3;s3d5;s5;s5;d4;s4s6;s1s3;s7s9;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-3.1276,-5.7635,0;-.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;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;-.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;

Duplicates ChEBI191111_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p0.sdf

Formula	C₉H₁₄N₄O₂S₂
MW	274.36
InChIKey	LNBNICMKLBBRMB-OUBFLUSYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.79
logP	2.2449
PSA	157.13
MR	69.8078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.05858
PM7_Total_Energy_ev	-2983.40791
PM7_Electronic_Energy_ev	-18898.15803
PM7_Dipole_Debye	4.52146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.3
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	280.92
PM7_COSMO_Volue_cubic_ang	309.3
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.3
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.4098087339845238
OPENEYE_Name	methyl 3-[(2-guanidinothiazol-4-yl)methylsulfanyl]propanoate
SMILES	c1c(nc(s1)N=C(N)N)CSCCC(=O)OC
Canonical_SMILES	COC(=O)CCSCc1csc(n1)N=C(N)N
InChI	1/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)/f/h10-11H2
InChI_3D	1S/C9H14N4O2S2/c1-15-7(14)2-3-16-4-6-5-17-9(12-6)13-8(10)11/h5H,2-4H2,1H3,(H4,10,11,12,13)
AuxInfo	1/1/N:6,8,9,7,1,2,4,5,3,12,13,10,11,14,15,17,16/E:(10,11)/F:m/E:m/rA:31nCCCCCCCCCNNNNOOSSHHHHHHHHHHHHHH/rB:d1;;;;;s2;s4;s8;s2d3;s3d5;s5;s5;d4;s4s6;s1s3;s7s9;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;/rC:-.3065,.9519,0;;1.3131,.9519,0;-2.9443,-4.0412,0;2.4738,2.2375,0;-3.1276,-5.7635,0;-.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;-2.7235,-6.0579,0;-3.5317,-5.4691,0;-3.4221,-6.1676,0;-.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;
Duplicates	ChEBI191111_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191111_p0.sdf