CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109691 (10431)

Formula C₂₂H₁₆N₄O₂

MW 368.39

InChIKey JYELSORFHCQDSM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.4651

PSA 72.42

MR 107.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.70823

PM7_Total_Energy_ev -4251.249

PM7_Electronic_Energy_ev -34000.75878

PM7_Dipole_Debye 5.67282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 368.74

PM7_COSMO_Volue_cubic_ang 420.88

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.9956296826222686

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

SMILES c1ccc(cc1)Cn2c3ccccc3n4c2nnc(c4=O)c5ccc(cc5)O

Canonical_SMILES Oc1ccc(cc1)c1nnc2n(c1=O)c1ccccc1n2Cc1ccccc1

InChI 1/C22H16N4O2/c27-17-12-10-16(11-13-17)20-21(28)26-19-9-5-4-8-18(19)25(22(26)24-23-20)14-15-6-2-1-3-7-15/h1-13,27H,14H2

InChI_3D 1S/C22H16N4O2/c27-17-12-10-16(11-13-17)20-21(28)26-19-9-5-4-8-18(19)25(22(26)24-23-20)14-15-6-2-1-3-7-15/h1-13,27H,14H2

AuxInfo 1/0/N:1,2,3,5,4,8,9,11,10,6,7,12,13,22,15,14,18,17,16,19,20,21,23,24,26,25,28,27/E:(2,3)(6,7)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;s5;d6;s7;s6d7;d8s9;d10;d11s16;s12d13;s14;s19;;s15;d19;d21s23;s16s20s21;s17s21s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s28;/rC:-2.4823,5.1582,0;-1.6141,4.6619,0;-3.3491,4.6595,0;-.3205,-.9605,0;;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-1.6128,3.6567,0;-3.3478,3.6543,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-5.3103,-1.6722,0;-2.4796,3.1478,0;-1.9803,-.4068,0;-1.6599,.5538,0;-6.664,-3.1585,0;-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;-7.3374,-3.8978,0;-2.483,5.6582,0;-1.1818,4.9131,0;-3.7821,4.9095,0;.0106,-1.3351,0;.49,.0996,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-1.1787,3.4086,0;-3.7812,3.405,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-7.1856,-4.3742,0;

Duplicates CHEMBL109691

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109691.sdf

Formula	C₂₂H₁₆N₄O₂
MW	368.39
InChIKey	JYELSORFHCQDSM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.4651
PSA	72.42
MR	107.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.70823
PM7_Total_Energy_ev	-4251.249
PM7_Electronic_Energy_ev	-34000.75878
PM7_Dipole_Debye	5.67282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	368.74
PM7_COSMO_Volue_cubic_ang	420.88
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.9956296826222686
OPENEYE_Name	10-benzyl-3-(4-hydroxyphenyl)-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILES	c1ccc(cc1)Cn2c3ccccc3n4c2nnc(c4=O)c5ccc(cc5)O
Canonical_SMILES	Oc1ccc(cc1)c1nnc2n(c1=O)c1ccccc1n2Cc1ccccc1
InChI	1/C22H16N4O2/c27-17-12-10-16(11-13-17)20-21(28)26-19-9-5-4-8-18(19)25(22(26)24-23-20)14-15-6-2-1-3-7-15/h1-13,27H,14H2
InChI_3D	1S/C22H16N4O2/c27-17-12-10-16(11-13-17)20-21(28)26-19-9-5-4-8-18(19)25(22(26)24-23-20)14-15-6-2-1-3-7-15/h1-13,27H,14H2
AuxInfo	1/0/N:1,2,3,5,4,8,9,11,10,6,7,12,13,22,15,14,18,17,16,19,20,21,23,24,26,25,28,27/E:(2,3)(6,7)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;s4;s5;d6;s7;s6d7;d8s9;d10;d11s16;s12d13;s14;s19;;s15;d19;d21s23;s16s20s21;s17s21s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s28;/rC:-2.4823,5.1582,0;-1.6141,4.6619,0;-3.3491,4.6595,0;-.3205,-.9605,0;;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-1.6128,3.6567,0;-3.3478,3.6543,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-5.3103,-1.6722,0;-2.4796,3.1478,0;-1.9803,-.4068,0;-1.6599,.5538,0;-6.664,-3.1585,0;-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;-7.3374,-3.8978,0;-2.483,5.6582,0;-1.1818,4.9131,0;-3.7821,4.9095,0;.0106,-1.3351,0;.49,.0996,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-1.1787,3.4086,0;-3.7812,3.405,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-1.9782,2.1485,0;-2.9782,2.1471,0;-7.1856,-4.3742,0;
Duplicates	CHEMBL109691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109691.sdf