CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196169 (2538925)

Formula C₁₇H₁₅N₅OS

MW 337.4

InChIKey PUGIUHSACJDLPZ-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.7751

PSA 107.09

MR 95.2814

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.16213

PM7_Total_Energy_ev -3691.07231

PM7_Electronic_Energy_ev -27648.75082

PM7_Dipole_Debye 3.67094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 337.99

PM7_COSMO_Volue_cubic_ang 388.6

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.428

PM7_Global_Hardness_ev 3.714

PM7_Global_Softness_ev 0.2692514808831449

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -0.9285

PM7_Electrophilicity_ev 3.5456952073236403

OPENEYE_Name 5-[3-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine

SMILES c1cc(cc(c1)OC)Cn2cnc3c2cc(cc3)c4nnc(s4)N

Canonical_SMILES COc1cccc(c1)Cn1cnc2c1cc(cc2)c1nnc(s1)N

InChI 1/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-22-10-19-14-6-5-12(8-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)/f/h18H2

InChI_3D 1S/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-22-10-19-14-6-5-12(8-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)

AuxInfo 1/1/N:16,1,3,5,2,4,7,6,17,8,10,9,13,11,12,14,15,22,18,19,20,21,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2d6;s3d7;s4;s6d11;d5s7;s9;;;s10;d8s11;d14;d15s19;s8s12s17;s15;s13s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s22;s22;/rC:2.9488,4.9155,0;;2.6439,3.9631,0;.868,-.4979,0;3.9317,5.1259,0;.868,1.5137,0;4.2948,3.4293,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;4.6097,4.3838,0;-.8675,1.5033,0;-1.9565,2.7023,0;5.8952,5.5446,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;5.5876,4.5931,0;-.9764,2.5019,0;2.6131,5.2861,0;-.4327,-.2506,0;2.1549,3.8584,0;.8677,-.9979,0;4.0841,5.602,0;.868,2.0137,0;4.6288,3.0572,0;3.7858,.5022,0;5.4195,5.6984,0;6.371,5.3908,0;6.0491,6.0204,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;

Duplicates CHEMBL5196169

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196169.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196169.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196169.sdf

Formula	C₁₇H₁₅N₅OS
MW	337.4
InChIKey	PUGIUHSACJDLPZ-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.7751
PSA	107.09
MR	95.2814
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.16213
PM7_Total_Energy_ev	-3691.07231
PM7_Electronic_Energy_ev	-27648.75082
PM7_Dipole_Debye	3.67094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	337.99
PM7_COSMO_Volue_cubic_ang	388.6
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.428
PM7_Global_Hardness_ev	3.714
PM7_Global_Softness_ev	0.2692514808831449
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-0.9285
PM7_Electrophilicity_ev	3.5456952073236403
OPENEYE_Name	5-[3-[(3-methoxyphenyl)methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc(cc(c1)OC)Cn2cnc3c2cc(cc3)c4nnc(s4)N
Canonical_SMILES	COc1cccc(c1)Cn1cnc2c1cc(cc2)c1nnc(s1)N
InChI	1/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-22-10-19-14-6-5-12(8-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)/f/h18H2
InChI_3D	1S/C17H15N5OS/c1-23-13-4-2-3-11(7-13)9-22-10-19-14-6-5-12(8-15(14)22)16-20-21-17(18)24-16/h2-8,10H,9H2,1H3,(H2,18,21)
AuxInfo	1/1/N:16,1,3,5,2,4,7,6,17,8,10,9,13,11,12,14,15,22,18,19,20,21,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s2d6;s3d7;s4;s6d11;d5s7;s9;;;s10;d8s11;d14;d15s19;s8s12s17;s15;s13s16;s14s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s22;s22;/rC:2.9488,4.9155,0;;2.6439,3.9631,0;.868,-.4979,0;3.9317,5.1259,0;.868,1.5137,0;4.2948,3.4293,0;3.2858,.5022,0;0,1.0058,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;4.6097,4.3838,0;-.8675,1.5033,0;-1.9565,2.7023,0;5.8952,5.5446,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.7817,1.0942,0;-2.455,1.8355,0;2.6938,1.3168,0;-2.3676,3.614,0;5.5876,4.5931,0;-.9764,2.5019,0;2.6131,5.2861,0;-.4327,-.2506,0;2.1549,3.8584,0;.8677,-.9979,0;4.0841,5.602,0;.868,2.0137,0;4.6288,3.0572,0;3.7858,.5022,0;5.4195,5.6984,0;6.371,5.3908,0;6.0491,6.0204,0;3.4784,2.1133,0;2.5273,2.4224,0;-2.8651,3.6639,0;-2.0756,4.0198,0;
Duplicates	CHEMBL5196169
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196169.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196169.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196169.sdf