CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110979 (11893)

Formula C₁₆H₁₂N₄O₂

MW 292.3

InChIKey ZUDQDOQONZTDBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

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 2.18

logP 1.9538

PSA 72.42

MR 83.474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.48816

PM7_Total_Energy_ev -3460.59823

PM7_Electronic_Energy_ev -24077.79945

PM7_Dipole_Debye 5.77128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 296.17

PM7_COSMO_Volue_cubic_ang 324.96

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.0227151238591916

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

SMILES c1ccc2c(c1)n3c(=O)c(nnc3n2C)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)c1nnc2n(c1=O)c1ccccc1n2C

InChI 1/C16H12N4O2/c1-19-12-4-2-3-5-13(12)20-15(22)14(17-18-16(19)20)10-6-8-11(21)9-7-10/h2-9,21H,1H3

InChI_3D 1S/C16H12N4O2/c1-19-12-4-2-3-5-13(12)20-15(22)14(17-18-16(19)20)10-6-8-11(21)9-7-10/h2-9,21H,1H3

AuxInfo 1/0/N:16,2,1,6,5,3,4,7,8,9,12,11,10,13,14,15,17,18,20,19,22,21/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s13;;;d13;d15s17;s10s14s15;s11s15s16;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s22;/rC:-.3205,-.9605,0;;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-5.3103,-1.6722,0;-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;.0106,-1.3351,0;.49,.0996,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-2.9782,2.1471,0;-1.9782,2.1485,0;-2.4789,2.6478,0;-7.1856,-4.3742,0;

Duplicates CHEMBL110979

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110979.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110979.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110979.sdf

Formula	C₁₆H₁₂N₄O₂
MW	292.3
InChIKey	ZUDQDOQONZTDBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
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	2.18
logP	1.9538
PSA	72.42
MR	83.474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.48816
PM7_Total_Energy_ev	-3460.59823
PM7_Electronic_Energy_ev	-24077.79945
PM7_Dipole_Debye	5.77128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	296.17
PM7_COSMO_Volue_cubic_ang	324.96
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.0227151238591916
OPENEYE_Name	3-(4-hydroxyphenyl)-10-methyl-[1,2,4]triazino[4,3-a]benzimidazol-4-one
SMILES	c1ccc2c(c1)n3c(=O)c(nnc3n2C)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)c1nnc2n(c1=O)c1ccccc1n2C
InChI	1/C16H12N4O2/c1-19-12-4-2-3-5-13(12)20-15(22)14(17-18-16(19)20)10-6-8-11(21)9-7-10/h2-9,21H,1H3
InChI_3D	1S/C16H12N4O2/c1-19-12-4-2-3-5-13(12)20-15(22)14(17-18-16(19)20)10-6-8-11(21)9-7-10/h2-9,21H,1H3
AuxInfo	1/0/N:16,2,1,6,5,3,4,7,8,9,12,11,10,13,14,15,17,18,20,19,22,21/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s13;;;d13;d15s17;s10s14s15;s11s15s16;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s22;/rC:-.3205,-.9605,0;;-5.0039,-2.6242,0;-6.2866,-1.4559,0;-1.3124,-1.1604,0;-.6715,.7607,0;-5.6808,-3.3673,0;-6.9635,-2.199,0;-5.3103,-1.6722,0;-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;.0106,-1.3351,0;.49,.0996,0;-4.5153,-2.7302,0;-6.4377,-.9792,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-5.5276,-3.8433,0;-7.4516,-2.0908,0;-2.9782,2.1471,0;-1.9782,2.1485,0;-2.4789,2.6478,0;-7.1856,-4.3742,0;
Duplicates	CHEMBL110979
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110979.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110979.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110979.sdf