CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109494 (10198)

Formula C₂₀H₁₄N₄OS

MW 358.42

InChIKey OPOOEFWVXIMCRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 3.821

PSA 80.43

MR 103.815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.81897

PM7_Total_Energy_ev -3859.60935

PM7_Electronic_Energy_ev -30351.42424

PM7_Dipole_Debye 4.6352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.493

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 353.62

PM7_COSMO_Volue_cubic_ang 404.04

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.493

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 2.9901960647223333

OPENEYE_Name 10-benzyl-3-(3-thienyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one

SMILES c1ccc(cc1)Cn2c3ccccc3n4c2nnc(c4=O)c5ccsc5

Canonical_SMILES O=c1c(nnc2n1c1ccccc1n2Cc1ccccc1)c1cscc1

InChI 1/C20H14N4OS/c25-19-18(15-10-11-26-13-15)21-22-20-23(12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)24(19)20/h1-11,13H,12H2

InChI_3D 1S/C20H14N4OS/c25-19-18(15-10-11-26-13-15)21-22-20-23(12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)24(19)20/h1-11,13H,12H2

AuxInfo 1/0/N:1,2,3,5,4,6,7,9,8,10,11,20,12,14,13,16,15,17,18,19,21,22,24,23,25,26/E:(2,3)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;s10d12;d6s7;d8;d9s15;s13;s17;;s14;d17;d19s21;s15s18s19;s16s19s20;d18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;/rC:-2.4823,5.1582,0;-1.6141,4.6619,0;-3.3491,4.6595,0;-.3205,-.9605,0;;-1.6128,3.6567,0;-3.3478,3.6543,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.1065,-2.6528,0;-5.976,-3.1465,0;-6.3056,-1.5606,0;-5.3103,-1.6722,0;-2.4796,3.1478,0;-1.9803,-.4068,0;-1.6599,.5538,0;-4.6369,-.9329,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-2.4782,2.1478,0;-4.9434,.0258,0;-4.2648,.7681,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-6.7187,-2.4764,0;-2.483,5.6582,0;-1.1818,4.9131,0;-3.7821,4.9095,0;.0106,-1.3351,0;.49,.0996,0;-1.1787,3.4086,0;-3.7812,3.405,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.6509,-2.8588,0;-6.0303,-3.6436,0;-6.553,-1.1261,0;-1.9782,2.1485,0;-2.9782,2.1471,0;

Duplicates CHEMBL109494

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109494.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109494.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109494.sdf

Formula	C₂₀H₁₄N₄OS
MW	358.42
InChIKey	OPOOEFWVXIMCRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	3.821
PSA	80.43
MR	103.815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.81897
PM7_Total_Energy_ev	-3859.60935
PM7_Electronic_Energy_ev	-30351.42424
PM7_Dipole_Debye	4.6352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.493
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	353.62
PM7_COSMO_Volue_cubic_ang	404.04
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.493
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	2.9901960647223333
OPENEYE_Name	10-benzyl-3-(3-thienyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILES	c1ccc(cc1)Cn2c3ccccc3n4c2nnc(c4=O)c5ccsc5
Canonical_SMILES	O=c1c(nnc2n1c1ccccc1n2Cc1ccccc1)c1cscc1
InChI	1/C20H14N4OS/c25-19-18(15-10-11-26-13-15)21-22-20-23(12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)24(19)20/h1-11,13H,12H2
InChI_3D	1S/C20H14N4OS/c25-19-18(15-10-11-26-13-15)21-22-20-23(12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)24(19)20/h1-11,13H,12H2
AuxInfo	1/0/N:1,2,3,5,4,6,7,9,8,10,11,20,12,14,13,16,15,17,18,19,21,22,24,23,25,26/E:(2,3)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d10;;s10d12;d6s7;d8;d9s15;s13;s17;;s14;d17;d19s21;s15s18s19;s16s19s20;d18;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;/rC:-2.4823,5.1582,0;-1.6141,4.6619,0;-3.3491,4.6595,0;-.3205,-.9605,0;;-1.6128,3.6567,0;-3.3478,3.6543,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.1065,-2.6528,0;-5.976,-3.1465,0;-6.3056,-1.5606,0;-5.3103,-1.6722,0;-2.4796,3.1478,0;-1.9803,-.4068,0;-1.6599,.5538,0;-4.6369,-.9329,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-2.4782,2.1478,0;-4.9434,.0258,0;-4.2648,.7681,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-6.7187,-2.4764,0;-2.483,5.6582,0;-1.1818,4.9131,0;-3.7821,4.9095,0;.0106,-1.3351,0;.49,.0996,0;-1.1787,3.4086,0;-3.7812,3.405,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.6509,-2.8588,0;-6.0303,-3.6436,0;-6.553,-1.1261,0;-1.9782,2.1485,0;-2.9782,2.1471,0;
Duplicates	CHEMBL109494
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109494.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109494.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109494.sdf