CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105102_s0_p0 (5302)

Formula C₁₆H₁₅N₃S₃

MW 345.49

InChIKey LCFWLZQDVKEWFJ-GSQZHRHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

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 4.13

logP 5.7347

PSA 144.54

MR 98.6551

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.3482

PM7_Total_Energy_ev -3254.95338

PM7_Electronic_Energy_ev -23717.18579

PM7_Dipole_Debye 4.46985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 341.98

PM7_COSMO_Volue_cubic_ang 394.44

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.065

PM7_Global_Hardness_ev 3.5325

PM7_Global_Softness_ev 0.28308563340410475

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -0.883125

PM7_Electrophilicity_ev 3.4969384642604386

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

SMILES c1ccc(cc1)c2csc(n2)c3cc(sc3SCC)C(=N)N

Canonical_SMILES CCSc1sc(cc1c1scc(n1)c1ccccc1)C(=N)N

InChI 1/C16H15N3S3/c1-2-20-16-11(8-13(22-16)14(17)18)15-19-12(9-21-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,18)/f/h17H,18H2

InChI_3D 1S/C16H15N3S3/c1-2-20-16-11(8-13(22-16)14(17)18)15-19-12(9-21-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,18)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,14,13,12,18,19,17,22,20,21/E:(4,5)(6,7)(17,18)/F:m/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCNNNSSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;;s15;s10d13;w14;s14;s7s13;s11s12;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s18;s19;s19;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;3.7869,.8998,0;-.3065,.9519,0;-.5889,-.8082,0;2.9782,1.4905,0;;4.5958,1.4876,0;3.2878,2.443,0;1.3131,.9519,0;5.546,1.1758,0;.7116,3.0459,0;1.7063,3.1493,0;1.0014,0,0;6.2911,1.8427,0;5.751,.197,0;.5007,1.5426,0;4.2924,2.4408,0;2.7009,3.2527,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.7863,.3998,0;-.7821,1.1062,0;.7633,2.5485,0;.6599,3.5432,0;.2143,2.9942,0;1.6546,3.6466,0;1.758,2.6519,0;6.7661,1.6868,0;5.3784,-.1365,0;6.2261,.0411,0;

Duplicates CHEMBL105102_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105102_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105102_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105102_s0_p0.sdf

Formula	C₁₆H₁₅N₃S₃
MW	345.49
InChIKey	LCFWLZQDVKEWFJ-GSQZHRHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
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	4.13
logP	5.7347
PSA	144.54
MR	98.6551
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.3482
PM7_Total_Energy_ev	-3254.95338
PM7_Electronic_Energy_ev	-23717.18579
PM7_Dipole_Debye	4.46985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	341.98
PM7_COSMO_Volue_cubic_ang	394.44
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.065
PM7_Global_Hardness_ev	3.5325
PM7_Global_Softness_ev	0.28308563340410475
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-0.883125
PM7_Electrophilicity_ev	3.4969384642604386
OPENEYE_Name	5-ethylsulfanyl-4-(4-phenylthiazol-2-yl)thiophene-2-carboxamidine
SMILES	c1ccc(cc1)c2csc(n2)c3cc(sc3SCC)C(=N)N
Canonical_SMILES	CCSc1sc(cc1c1scc(n1)c1ccccc1)C(=N)N
InChI	1/C16H15N3S3/c1-2-20-16-11(8-13(22-16)14(17)18)15-19-12(9-21-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,18)/f/h17H,18H2
InChI_3D	1S/C16H15N3S3/c1-2-20-16-11(8-13(22-16)14(17)18)15-19-12(9-21-15)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H3,17,18)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,11,14,13,12,18,19,17,22,20,21/E:(4,5)(6,7)(17,18)/F:m/E:(4,5)(6,7)/rA:37nCCCCCCCCCCCCCCCCNNNSSSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;;s15;s10d13;w14;s14;s7s13;s11s12;s12s16;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s18;s19;s19;/rC:-1.7727,-2.4331,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;-1.589,-.7077,0;-.1867,-1.7294,0;3.7869,.8998,0;-.3065,.9519,0;-.5889,-.8082,0;2.9782,1.4905,0;;4.5958,1.4876,0;3.2878,2.443,0;1.3131,.9519,0;5.546,1.1758,0;.7116,3.0459,0;1.7063,3.1493,0;1.0014,0,0;6.2911,1.8427,0;5.751,.197,0;.5007,1.5426,0;4.2924,2.4408,0;2.7009,3.2527,0;-2.0671,-2.8372,0;-2.6782,-1.468,0;-.5765,-2.9992,0;-1.7931,-.2513,0;.3104,-1.7838,0;3.7863,.3998,0;-.7821,1.1062,0;.7633,2.5485,0;.6599,3.5432,0;.2143,2.9942,0;1.6546,3.6466,0;1.758,2.6519,0;6.7661,1.6868,0;5.3784,-.1365,0;6.2261,.0411,0;
Duplicates	CHEMBL105102_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105102_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105102_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105102_s0_p0.sdf