CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109687 (10428)

Formula C₁₆H₁₂N₄O₃

MW 308.3

InChIKey FZHJXFFCKSTXAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.6594

PSA 92.65

MR 85.497

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.52958

PM7_Total_Energy_ev -3755.73228

PM7_Electronic_Energy_ev -26265.64359

PM7_Dipole_Debye 6.52071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 306.12

PM7_COSMO_Volue_cubic_ang 335.78

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 3.1070667176893383

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

SMILES c1ccc2c(c1)n3c(=O)c(nnc3n2C)c4ccc(c(c4)O)O

Canonical_SMILES Oc1ccc(cc1O)c1nnc2n(c1=O)c1ccccc1n2C

InChI 1/C16H12N4O3/c1-19-10-4-2-3-5-11(10)20-15(23)14(17-18-16(19)20)9-6-7-12(21)13(22)8-9/h2-8,21-22H,1H3

InChI_3D 1S/C16H12N4O3/c1-19-10-4-2-3-5-11(10)20-15(23)14(17-18-16(19)20)9-6-7-12(21)13(22)8-9/h2-8,21-22H,1H3

AuxInfo 1/0/N:16,2,1,5,4,3,6,7,8,10,9,11,12,13,14,15,17,18,20,19,22,23,21/rA:35nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;s8;s13;;;d13;d15s17;s9s14s15;s10s15s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s22;s23;/rC:-.3205,-.9605,0;;-5.0081,-2.6255,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.6782,-3.3677,0;-6.2926,-1.459,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-1.6599,.5538,0;-6.6606,-3.1546,0;-6.9727,-2.1991,0;-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;-7.3307,-3.8968,0;-7.95,-1.987,0;.0106,-1.3351,0;.49,.0996,0;-4.5194,-2.7315,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.5251,-3.8437,0;-6.4437,-.9824,0;-2.9782,2.1471,0;-1.9782,2.1485,0;-2.4789,2.6478,0;-7.1768,-4.3726,0;-8.2861,-2.3572,0;

Duplicates CHEMBL109687

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109687.sdf

Formula	C₁₆H₁₂N₄O₃
MW	308.3
InChIKey	FZHJXFFCKSTXAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.6594
PSA	92.65
MR	85.497
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.52958
PM7_Total_Energy_ev	-3755.73228
PM7_Electronic_Energy_ev	-26265.64359
PM7_Dipole_Debye	6.52071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	306.12
PM7_COSMO_Volue_cubic_ang	335.78
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	3.1070667176893383
OPENEYE_Name	3-(3,4-dihydroxyphenyl)-10-methyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILES	c1ccc2c(c1)n3c(=O)c(nnc3n2C)c4ccc(c(c4)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1nnc2n(c1=O)c1ccccc1n2C
InChI	1/C16H12N4O3/c1-19-10-4-2-3-5-11(10)20-15(23)14(17-18-16(19)20)9-6-7-12(21)13(22)8-9/h2-8,21-22H,1H3
InChI_3D	1S/C16H12N4O3/c1-19-10-4-2-3-5-11(10)20-15(23)14(17-18-16(19)20)9-6-7-12(21)13(22)8-9/h2-8,21-22H,1H3
AuxInfo	1/0/N:16,2,1,5,4,3,6,7,8,10,9,11,12,13,14,15,17,18,20,19,22,23,21/rA:35nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;s8;s13;;;d13;d15s17;s9s14s15;s10s15s16;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s22;s23;/rC:-.3205,-.9605,0;;-5.0081,-2.6255,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.6782,-3.3677,0;-6.2926,-1.459,0;-5.3103,-1.6722,0;-1.9803,-.4068,0;-1.6599,.5538,0;-6.6606,-3.1546,0;-6.9727,-2.1991,0;-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;-7.3307,-3.8968,0;-7.95,-1.987,0;.0106,-1.3351,0;.49,.0996,0;-4.5194,-2.7315,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.5251,-3.8437,0;-6.4437,-.9824,0;-2.9782,2.1471,0;-1.9782,2.1485,0;-2.4789,2.6478,0;-7.1768,-4.3726,0;-8.2861,-2.3572,0;
Duplicates	CHEMBL109687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109687.sdf