CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106071_s0_p0 (6366)

Formula C₁₅H₁₃N₃S₂

MW 299.41

InChIKey XLCRTBWSBCRRAX-SYRPBPNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.9311

PSA 119.24

MR 87.0931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.34725

PM7_Total_Energy_ev -2928.37975

PM7_Electronic_Energy_ev -19816.92476

PM7_Dipole_Debye 4.30175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 309.29

PM7_COSMO_Volue_cubic_ang 340.87

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.3082079958191795

OPENEYE_Name 5-methyl-4-(4-phenylthiazol-2-yl)thiophene-2-carboxamidine

SMILES c1ccc(cc1)c2csc(n2)c3cc(sc3C)C(=N)N

Canonical_SMILES Cc1sc(cc1c1scc(n1)c1ccccc1)C(=N)N

InChI 1/C15H13N3S2/c1-9-11(7-13(20-9)14(16)17)15-18-12(8-19-15)10-5-3-2-4-6-10/h2-8H,1H3,(H3,16,17)/f/h16H,17H2

InChI_3D 1S/C15H13N3S2/c1-9-11(7-13(20-9)14(16)17)15-18-12(8-19-15)10-5-3-2-4-6-10/h2-8H,1H3,(H3,16,17)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,12,8,9,10,11,14,13,17,18,16,19,20/E:(3,4)(5,6)(16,17)/F:m/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;s12;s10d13;w14;s14;s7s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;s18;s18;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;2.5742,2.2121,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;;3.5741,2.2094,0;3.0734,.6689,0;1.3131,.9519,0;4.1616,3.0185,0;3.0718,-.3311,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;.5007,1.5426,0;3.8864,1.259,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.2808,2.617,0;-.7821,1.1062,0;3.5718,-.3319,0;2.5718,-.3303,0;3.0711,-.8311,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;

Duplicates CHEMBL106071_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106071_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106071_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106071_s0_p0.sdf

Formula	C₁₅H₁₃N₃S₂
MW	299.41
InChIKey	XLCRTBWSBCRRAX-SYRPBPNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.9311
PSA	119.24
MR	87.0931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.34725
PM7_Total_Energy_ev	-2928.37975
PM7_Electronic_Energy_ev	-19816.92476
PM7_Dipole_Debye	4.30175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	309.29
PM7_COSMO_Volue_cubic_ang	340.87
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.3082079958191795
OPENEYE_Name	5-methyl-4-(4-phenylthiazol-2-yl)thiophene-2-carboxamidine
SMILES	c1ccc(cc1)c2csc(n2)c3cc(sc3C)C(=N)N
Canonical_SMILES	Cc1sc(cc1c1scc(n1)c1ccccc1)C(=N)N
InChI	1/C15H13N3S2/c1-9-11(7-13(20-9)14(16)17)15-18-12(8-19-15)10-5-3-2-4-6-10/h2-8H,1H3,(H3,16,17)/f/h16H,17H2
InChI_3D	1S/C15H13N3S2/c1-9-11(7-13(20-9)14(16)17)15-18-12(8-19-15)10-5-3-2-4-6-10/h2-8H,1H3,(H3,16,17)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,12,8,9,10,11,14,13,17,18,16,19,20/E:(3,4)(5,6)(16,17)/F:m/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCNNNSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;s12;s10d13;w14;s14;s7s13;s11s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s17;s18;s18;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;2.5742,2.2121,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;;3.5741,2.2094,0;3.0734,.6689,0;1.3131,.9519,0;4.1616,3.0185,0;3.0718,-.3311,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;.5007,1.5426,0;3.8864,1.259,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;2.2808,2.617,0;-.7821,1.1062,0;3.5718,-.3319,0;2.5718,-.3303,0;3.0711,-.8311,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;
Duplicates	CHEMBL106071_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106071_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106071_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106071_s0_p0.sdf