CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109007_t0 (9651)

Formula C₁₆H₁₆N₄O₂

MW 296.33

InChIKey JMEZAXFLDIBKOQ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.4331

PSA 84.93

MR 81.74

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.21393

PM7_Total_Energy_ev -3512.37556

PM7_Electronic_Energy_ev -24592.8278

PM7_Dipole_Debye 5.21415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.746

PM7_LUMO_Energy_ev -2.616

PM7_COSMO_Area_square_ang 308.33

PM7_COSMO_Volue_cubic_ang 343.93

PM7_Electron_Affinity_ev 2.616

PM7_Ionization_Energy_ev 9.746

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -6.181

PM7_Electronigativity_ev 6.181

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 5.358311500701262

OPENEYE_Name 6-(4-cyclohexylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol

SMILES c1cc(ccc1c2c(nc3c(n2)non3)O)C4CCCCC4

Canonical_SMILES Oc1nc2nonc2nc1c1ccc(cc1)C1CCCCC1

InChI 1/C16H16N4O2/c21-16-13(17-14-15(18-16)20-22-19-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,20,21)/f/h21H

InChI_3D 1S/C16H16N4O2/c21-16-13(17-14-15(18-16)20-22-19-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,20,21)

AuxInfo 1/1/N:11,12,13,14,15,3,4,1,2,16,6,5,7,8,9,10,17,18,19,20,22,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;s11;s11;s12;s13;s6s14s15;d7s8;s9d10;d8;d9;s19s20;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-4.8189,4.2567,0;-3.8334,4.0868,0;-5.4632,3.4919,0;-3.4887,3.1426,0;-5.1185,2.5476,0;-4.1295,2.3682,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-5.2519,4.5067,0;-4.6488,4.7269,0;-3.8349,4.5868,0;-3.3412,4.1746,0;-5.8962,3.2419,0;-5.7842,3.8752,0;-3.0564,3.3938,0;-3.1655,2.7611,0;-5.12,2.0476,0;-5.611,2.4613,0;-4.301,1.8985,0;-.8646,-2.007,0;

Duplicates CHEMBL109007_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t0.sdf

Formula	C₁₆H₁₆N₄O₂
MW	296.33
InChIKey	JMEZAXFLDIBKOQ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.4331
PSA	84.93
MR	81.74
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.21393
PM7_Total_Energy_ev	-3512.37556
PM7_Electronic_Energy_ev	-24592.8278
PM7_Dipole_Debye	5.21415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.746
PM7_LUMO_Energy_ev	-2.616
PM7_COSMO_Area_square_ang	308.33
PM7_COSMO_Volue_cubic_ang	343.93
PM7_Electron_Affinity_ev	2.616
PM7_Ionization_Energy_ev	9.746
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-6.181
PM7_Electronigativity_ev	6.181
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	5.358311500701262
OPENEYE_Name	6-(4-cyclohexylphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol
SMILES	c1cc(ccc1c2c(nc3c(n2)non3)O)C4CCCCC4
Canonical_SMILES	Oc1nc2nonc2nc1c1ccc(cc1)C1CCCCC1
InChI	1/C16H16N4O2/c21-16-13(17-14-15(18-16)20-22-19-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,20,21)/f/h21H
InChI_3D	1S/C16H16N4O2/c21-16-13(17-14-15(18-16)20-22-19-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,18,20,21)
AuxInfo	1/1/N:11,12,13,14,15,3,4,1,2,16,6,5,7,8,9,10,17,18,19,20,22,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;s11;s11;s12;s13;s6s14s15;d7s8;s9d10;d8;d9;s19s20;s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s22;/rC:-1.7306,-.0076,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7395,1.9976,0;-.8675,.4975,0;-2.6115,1.4976,0;;1.736,0,0;1.736,-1.0071,0;0,-1.0058,0;-4.8189,4.2567,0;-3.8334,4.0868,0;-5.4632,3.4919,0;-3.4887,3.1426,0;-5.1185,2.5476,0;-4.1295,2.3682,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7284,-.5076,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7395,2.4976,0;-5.2519,4.5067,0;-4.6488,4.7269,0;-3.8349,4.5868,0;-3.3412,4.1746,0;-5.8962,3.2419,0;-5.7842,3.8752,0;-3.0564,3.3938,0;-3.1655,2.7611,0;-5.12,2.0476,0;-5.611,2.4613,0;-4.301,1.8985,0;-.8646,-2.007,0;
Duplicates	CHEMBL109007_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t0.sdf