CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105652_s0_p0 (5860)

Formula C₁₅H₁₃N₃O₂S₃

MW 363.47

InChIKey RXDJGNGQMFXKIN-SYRPBPNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 5.107

PSA 161.76

MR 95.2211

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.56311

PM7_Total_Energy_ev -3695.43198

PM7_Electronic_Energy_ev -26687.0262

PM7_Dipole_Debye 6.67747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.657

PM7_COSMO_Area_square_ang 335.46

PM7_COSMO_Volue_cubic_ang 387.69

PM7_Electron_Affinity_ev 1.657

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 3.8862392487568873

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

SMILES c1ccc(cc1)c2csc(n2)c3cc(sc3S(=O)(=O)C)C(=N)N

Canonical_SMILES NC(=N)c1cc(c(s1)S(=O)(=O)C)c1scc(n1)c1ccccc1

InChI 1/C15H13N3O2S3/c1-23(19,20)15-10(7-12(22-15)13(16)17)14-18-11(8-21-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)/f/h16H,17H2

InChI_3D 1S/C15H13N3O2S3/c1-23(19,20)15-10(7-12(22-15)13(16)17)14-18-11(8-21-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,14,13,12,17,18,16,19,20,21,22,23/E:(3,4)(5,6)(16,17)(19,20)/F:m/E:(3,4)(5,6)(19,20)/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;;s10d13;w14;s14;;;s7s13;s11s12;s12s15d19d20;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;3.0703,-1.3311,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;4.0718,-.3326,0;2.0718,-.3296,0;.5007,1.5426,0;3.8864,1.259,0;3.0718,-.3311,0;-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;3.5703,-1.3319,0;2.5703,-1.3303,0;3.0696,-1.8311,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;

Duplicates CHEMBL105652_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105652_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105652_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105652_s0_p0.sdf

Formula	C₁₅H₁₃N₃O₂S₃
MW	363.47
InChIKey	RXDJGNGQMFXKIN-SYRPBPNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	5.107
PSA	161.76
MR	95.2211
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.56311
PM7_Total_Energy_ev	-3695.43198
PM7_Electronic_Energy_ev	-26687.0262
PM7_Dipole_Debye	6.67747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.657
PM7_COSMO_Area_square_ang	335.46
PM7_COSMO_Volue_cubic_ang	387.69
PM7_Electron_Affinity_ev	1.657
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	3.8862392487568873
OPENEYE_Name	5-methylsulfonyl-4-(4-phenylthiazol-2-yl)thiophene-2-carboxamidine
SMILES	c1ccc(cc1)c2csc(n2)c3cc(sc3S(=O)(=O)C)C(=N)N
Canonical_SMILES	NC(=N)c1cc(c(s1)S(=O)(=O)C)c1scc(n1)c1ccccc1
InChI	1/C15H13N3O2S3/c1-23(19,20)15-10(7-12(22-15)13(16)17)14-18-11(8-21-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)/f/h16H,17H2
InChI_3D	1S/C15H13N3O2S3/c1-23(19,20)15-10(7-12(22-15)13(16)17)14-18-11(8-21-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,9,10,11,14,13,12,17,18,16,19,20,21,22,23/E:(3,4)(5,6)(16,17)(19,20)/F:m/E:(3,4)(5,6)(19,20)/CRV:23.6/rA:36nCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;s6;d7s8;d6;d9;s9;s11;;s10d13;w14;s14;;;s7s13;s11s12;s12s15d19d20;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;3.0703,-1.3311,0;1.0014,0,0;5.1562,2.9143,0;3.7546,3.932,0;4.0718,-.3326,0;2.0718,-.3296,0;.5007,1.5426,0;3.8864,1.259,0;3.0718,-.3311,0;-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;3.5703,-1.3319,0;2.5703,-1.3303,0;3.0696,-1.8311,0;5.45,3.3189,0;3.2574,3.9841,0;4.0484,4.3366,0;
Duplicates	CHEMBL105652_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105652_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105652_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105652_s0_p0.sdf