CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195495 (2538220)

Formula C₁₇H₁₂N₆S

MW 332.38

InChIKey AFZICJRRIMZCEE-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.63818

PSA 121.65

MR 93.5044

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.78176

PM7_Total_Energy_ev -3541.00684

PM7_Electronic_Energy_ev -25386.57092

PM7_Dipole_Debye 9.89981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 340.85

PM7_COSMO_Volue_cubic_ang 379.48

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 3.446142591114658

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

SMILES C(#N)c1cccc(c1)Cn2cnc3c2ccc(c3)c4nnc(s4)N

Canonical_SMILES N#Cc1cccc(c1)Cn1cnc2c1ccc(c2)c1nnc(s1)N

InChI 1/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-7-13(4-5-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)/f/h19H2

InChI_3D 1S/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-7-13(4-5-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)

AuxInfo 1/1/N:2,3,5,4,6,7,8,1,17,9,10,12,11,13,14,15,16,18,23,19,20,21,22,24/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHH/rB:;d2;;s2;d4;;;;s1s3d7;s4d8;d5s7;s8;s6d13;s11;;s12;t1;d9s13;d15;d16s20;s9s14s17;s16;s15s16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;s23;/rC:2.2864,4.6642,0;4.6045,3.3838,0;3.9332,4.1251,0;;4.2938,2.4278,0;.868,.5079,0;2.6438,2.964,0;.868,-1.5037,0;3.2858,-.5036,0;2.9544,3.92,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;-2.4488,-1.8482,0;3.0029,1.262,0;1.6184,5.4083,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;-1.784,-1.1006,0;5.0934,3.4885,0;4.0877,4.6006,0;-.4337,.2487,0;4.6295,2.0572,0;.868,1.0079,0;2.1544,2.8615,0;.8677,-2.0037,0;3.7858,-.5036,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;

Duplicates CHEMBL5195495

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195495.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195495.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195495.sdf

Formula	C₁₇H₁₂N₆S
MW	332.38
InChIKey	AFZICJRRIMZCEE-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.63818
PSA	121.65
MR	93.5044
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.78176
PM7_Total_Energy_ev	-3541.00684
PM7_Electronic_Energy_ev	-25386.57092
PM7_Dipole_Debye	9.89981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	340.85
PM7_COSMO_Volue_cubic_ang	379.48
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	3.446142591114658
OPENEYE_Name	3-[[5-(5-amino-1,3,4-thiadiazol-2-yl)benzimidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)Cn2cnc3c2ccc(c3)c4nnc(s4)N
Canonical_SMILES	N#Cc1cccc(c1)Cn1cnc2c1ccc(c2)c1nnc(s1)N
InChI	1/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-7-13(4-5-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)/f/h19H2
InChI_3D	1S/C17H12N6S/c18-8-11-2-1-3-12(6-11)9-23-10-20-14-7-13(4-5-15(14)23)16-21-22-17(19)24-16/h1-7,10H,9H2,(H2,19,22)
AuxInfo	1/1/N:2,3,5,4,6,7,8,1,17,9,10,12,11,13,14,15,16,18,23,19,20,21,22,24/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNNNSHHHHHHHHHHHH/rB:;d2;;s2;d4;;;;s1s3d7;s4d8;d5s7;s8;s6d13;s11;;s12;t1;d9s13;d15;d16s20;s9s14s17;s16;s15s16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s23;s23;/rC:2.2864,4.6642,0;4.6045,3.3838,0;3.9332,4.1251,0;;4.2938,2.4278,0;.868,.5079,0;2.6438,2.964,0;.868,-1.5037,0;3.2858,-.5036,0;2.9544,3.92,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;-.8653,-1.507,0;-2.4488,-1.8482,0;3.0029,1.262,0;1.6184,5.4083,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;-3.4436,-1.7469,0;-1.784,-1.1006,0;5.0934,3.4885,0;4.0877,4.6006,0;-.4337,.2487,0;4.6295,2.0572,0;.868,1.0079,0;2.1544,2.8615,0;.8677,-2.0037,0;3.7858,-.5036,0;3.4784,1.1075,0;2.5273,1.4166,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;
Duplicates	CHEMBL5195495
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195495.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195495.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195495.sdf