CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104368_s0_p0 (4536)

Formula C₂₁H₁₇N₃S₃

MW 407.57

InChIKey XMNPQLITWKAPGY-CQJXFFTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 5.42

logP 6.915

PSA 144.54

MR 118.335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.97027

PM7_Total_Energy_ev -3895.66896

PM7_Electronic_Energy_ev -32627.87836

PM7_Dipole_Debye 4.54453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 371.98

PM7_COSMO_Volue_cubic_ang 467.82

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 3.5204682250839867

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

SMILES c1ccc(cc1)c2csc(n2)c3cc(sc3SCc4ccccc4)C(=N)N

Canonical_SMILES NC(=N)c1cc(c(s1)SCc1ccccc1)c1scc(n1)c1ccccc1

InChI 1/C21H17N3S3/c22-19(23)18-11-16(21(27-18)26-12-14-7-3-1-4-8-14)20-24-17(13-25-20)15-9-5-2-6-10-15/h1-11,13H,12H2,(H3,22,23)/f/h22H,23H2

InChI_3D 1S/C21H17N3S3/c22-19(23)18-11-16(21(27-18)26-12-14-7-3-1-4-8-14)20-24-17(13-25-20)15-9-5-2-6-10-15/h1-11,13H,12H2,(H3,22,23)

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,11,21,12,15,13,14,16,17,20,19,18,23,24,22,25,27,26/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:(3,4)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNSSSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;s11;d9s10;d12s13;d11;d14;s14;s17;s15;s16d19;w20;s20;s12s19;s17s18;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;s24;/rC:-1.7727,-2.4331,0;6.5419,-2.3416,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;5.6765,-2.8428,0;6.5463,-1.3416,0;-1.589,-.7077,0;-.1867,-1.7294,0;4.8068,-2.3389,0;5.6766,-.8376,0;2.5742,2.2121,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;4.8024,-1.3337,0;;3.5741,2.2094,0;3.0734,.6689,0;1.3131,.9519,0;4.1616,3.0185,0;3.9371,-.8324,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;.5007,1.5426,0;3.8864,1.259,0;3.0718,-.3311,0;-2.0671,-2.8372,0;6.9745,-2.5922,0;-2.6782,-1.468,0;-.5765,-2.9992,0;5.6765,-3.3428,0;6.9801,-1.0929,0;-1.7931,-.2513,0;.3104,-1.7838,0;4.3741,-2.5895,0;5.6788,-.3376,0;2.2808,2.617,0;-.7821,1.1062,0;3.6864,-1.2651,0;4.1878,-.3998,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;

Duplicates CHEMBL104368_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104368_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104368_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104368_s0_p0.sdf

Formula	C₂₁H₁₇N₃S₃
MW	407.57
InChIKey	XMNPQLITWKAPGY-CQJXFFTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	5.42
logP	6.915
PSA	144.54
MR	118.335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.97027
PM7_Total_Energy_ev	-3895.66896
PM7_Electronic_Energy_ev	-32627.87836
PM7_Dipole_Debye	4.54453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	371.98
PM7_COSMO_Volue_cubic_ang	467.82
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	3.5204682250839867
OPENEYE_Name	5-benzylsulfanyl-4-(4-phenylthiazol-2-yl)thiophene-2-carboxamidine
SMILES	c1ccc(cc1)c2csc(n2)c3cc(sc3SCc4ccccc4)C(=N)N
Canonical_SMILES	NC(=N)c1cc(c(s1)SCc1ccccc1)c1scc(n1)c1ccccc1
InChI	1/C21H17N3S3/c22-19(23)18-11-16(21(27-18)26-12-14-7-3-1-4-8-14)20-24-17(13-25-20)15-9-5-2-6-10-15/h1-11,13H,12H2,(H3,22,23)/f/h22H,23H2
InChI_3D	1S/C21H17N3S3/c22-19(23)18-11-16(21(27-18)26-12-14-7-3-1-4-8-14)20-24-17(13-25-20)15-9-5-2-6-10-15/h1-11,13H,12H2,(H3,22,23)
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,11,21,12,15,13,14,16,17,20,19,18,23,24,22,25,27,26/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:(3,4)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCNNNSSSHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;s11;d9s10;d12s13;d11;d14;s14;s17;s15;s16d19;w20;s20;s12s19;s17s18;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s23;s24;s24;/rC:-1.7727,-2.4331,0;6.5419,-2.3416,0;-2.1809,-1.5202,0;-.7786,-2.5419,0;5.6765,-2.8428,0;6.5463,-1.3416,0;-1.589,-.7077,0;-.1867,-1.7294,0;4.8068,-2.3389,0;5.6766,-.8376,0;2.5742,2.2121,0;-.3065,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;4.8024,-1.3337,0;;3.5741,2.2094,0;3.0734,.6689,0;1.3131,.9519,0;4.1616,3.0185,0;3.9371,-.8324,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;.5007,1.5426,0;3.8864,1.259,0;3.0718,-.3311,0;-2.0671,-2.8372,0;6.9745,-2.5922,0;-2.6782,-1.468,0;-.5765,-2.9992,0;5.6765,-3.3428,0;6.9801,-1.0929,0;-1.7931,-.2513,0;.3104,-1.7838,0;4.3741,-2.5895,0;5.6788,-.3376,0;2.2808,2.617,0;-.7821,1.1062,0;3.6864,-1.2651,0;4.1878,-.3998,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;
Duplicates	CHEMBL104368_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104368_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104368_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104368_s0_p0.sdf