CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112256 (13419)

Formula C₁₆H₁₂N₄O₂

MW 292.3

InChIKey JHTRSVKUCQEETB-GPQMBLKYNA-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 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 1.3858

PSA 72.16

MR 83.3277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.50035

PM7_Total_Energy_ev -3461.86758

PM7_Electronic_Energy_ev -24794.27406

PM7_Dipole_Debye 4.31554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 291.54

PM7_COSMO_Volue_cubic_ang 325.49

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -5.1565

PM7_Electronigativity_ev 5.1565

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 3.1908667046681867

OPENEYE_Name 1-benzylpurino[7,8-a]pyridine-2,4-dione

SMILES c1ccc(cc1)Cn2c3c(c(=O)[nH]c2=O)n4c(n3)cccc4

Canonical_SMILES O=c1[nH]c(=O)c2c(n1Cc1ccccc1)nc1n2cccc1

InChI 1/C16H12N4O2/c21-15-13-14(17-12-8-4-5-9-19(12)13)20(16(22)18-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21,22)/f/h18H

InChI_3D 1S/C16H12N4O2/c21-15-13-14(17-12-8-4-5-9-19(12)13)20(16(22)18-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21,22)

AuxInfo 1/1/N:1,2,3,11,12,4,5,10,13,16,6,9,7,8,14,15,17,19,18,20,21,22/E:(2,3)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;d10;s11;d12;s7;;s6;s8d9;s7s9s13;s14s15;s8s15s16;d14;d15;s1;s2;s3;s4;s5;s10;s11;s12;s13;s16;s16;s19;/rC:5.5358,4.5409,0;6.2023,3.7954,0;4.5557,4.3422,0;5.8855,2.8414,0;4.2389,3.3882,0;4.9022,2.633,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;.6786,.7423,0;;.3065,-.9587,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;4.5871,1.6839,0;2.4666,1.122,0;1.9631,-.4291,0;4.6229,-.9863,0;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;5.6934,5.0154,0;6.6919,3.8969,0;4.2241,4.7164,0;6.2188,2.4687,0;3.7489,3.2889,0;.527,1.2188,0;-.4884,.107,0;-.0302,-1.3284,0;1.4445,-1.651,0;5.0616,1.5264,0;4.1125,1.8415,0;4.954,-1.3609,0;

Duplicates CHEMBL112256

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112256.sdf

Formula	C₁₆H₁₂N₄O₂
MW	292.3
InChIKey	JHTRSVKUCQEETB-GPQMBLKYNA-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	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	1.3858
PSA	72.16
MR	83.3277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.50035
PM7_Total_Energy_ev	-3461.86758
PM7_Electronic_Energy_ev	-24794.27406
PM7_Dipole_Debye	4.31554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	291.54
PM7_COSMO_Volue_cubic_ang	325.49
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-5.1565
PM7_Electronigativity_ev	5.1565
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	3.1908667046681867
OPENEYE_Name	1-benzylpurino[7,8-a]pyridine-2,4-dione
SMILES	c1ccc(cc1)Cn2c3c(c(=O)[nH]c2=O)n4c(n3)cccc4
Canonical_SMILES	O=c1[nH]c(=O)c2c(n1Cc1ccccc1)nc1n2cccc1
InChI	1/C16H12N4O2/c21-15-13-14(17-12-8-4-5-9-19(12)13)20(16(22)18-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21,22)/f/h18H
InChI_3D	1S/C16H12N4O2/c21-15-13-14(17-12-8-4-5-9-19(12)13)20(16(22)18-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21,22)
AuxInfo	1/1/N:1,2,3,11,12,4,5,10,13,16,6,9,7,8,14,15,17,19,18,20,21,22/E:(2,3)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;d10;s11;d12;s7;;s6;s8d9;s7s9s13;s14s15;s8s15s16;d14;d15;s1;s2;s3;s4;s5;s10;s11;s12;s13;s16;s16;s19;/rC:5.5358,4.5409,0;6.2023,3.7954,0;4.5557,4.3422,0;5.8855,2.8414,0;4.2389,3.3882,0;4.9022,2.633,0;2.9631,-.4326,0;3.2835,.528,0;1.6566,.5296,0;.6786,.7423,0;;.3065,-.9587,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;4.5871,1.6839,0;2.4666,1.122,0;1.9631,-.4291,0;4.6229,-.9863,0;4.2719,.7349,0;3.3132,-2.1344,0;5.9234,.1734,0;5.6934,5.0154,0;6.6919,3.8969,0;4.2241,4.7164,0;6.2188,2.4687,0;3.7489,3.2889,0;.527,1.2188,0;-.4884,.107,0;-.0302,-1.3284,0;1.4445,-1.651,0;5.0616,1.5264,0;4.1125,1.8415,0;4.954,-1.3609,0;
Duplicates	CHEMBL112256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112256.sdf