CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109007_t1 (9652)

Formula C₁₆H₁₆N₄O₂

MW 296.33

InChIKey JMEZAXFLDIBKOQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 3.0208

PSA 84.67

MR 82.5427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.78217

PM7_Total_Energy_ev -3513.09086

PM7_Electronic_Energy_ev -24588.64492

PM7_Dipole_Debye 3.19745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev -2.039

PM7_COSMO_Area_square_ang 307.67

PM7_COSMO_Volue_cubic_ang 342.1

PM7_Electron_Affinity_ev 2.039

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -5.875

PM7_Electronigativity_ev 5.875

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 4.4989083680917625

OPENEYE_Name 6-(4-cyclohexylphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

SMILES c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)C4CCCCC4

Canonical_SMILES O=c1[nH]c2nonc2nc1c1ccc(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/h18H

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;s9s10;d8;d9;s19s20;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-6.0989,-2.0358,0;-5.4579,-1.2682,0;-5.7602,-2.9767,0;-4.4681,-1.4433,0;-4.7703,-3.1518,0;-4.1193,-2.386,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;-6.5323,-2.2851,0;-6.4205,-1.6529,0;-5.8913,-1.0188,0;-5.2871,-.7983,0;-5.7609,-3.4767,0;-6.2528,-3.0623,0;-4.4688,-.9433,0;-3.976,-1.3548,0;-4.3385,-3.4037,0;-4.9425,-3.6212,0;-3.7989,-2.7698,0;.868,2.0137,0;

Duplicates CHEMBL109007_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t1.sdf

Formula	C₁₆H₁₆N₄O₂
MW	296.33
InChIKey	JMEZAXFLDIBKOQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	3.0208
PSA	84.67
MR	82.5427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.78217
PM7_Total_Energy_ev	-3513.09086
PM7_Electronic_Energy_ev	-24588.64492
PM7_Dipole_Debye	3.19745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	-2.039
PM7_COSMO_Area_square_ang	307.67
PM7_COSMO_Volue_cubic_ang	342.1
PM7_Electron_Affinity_ev	2.039
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-5.875
PM7_Electronigativity_ev	5.875
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	4.4989083680917625
OPENEYE_Name	6-(4-cyclohexylphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)C4CCCCC4
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1ccc(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/h18H
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;s9s10;d8;d9;s19s20;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;-6.0989,-2.0358,0;-5.4579,-1.2682,0;-5.7602,-2.9767,0;-4.4681,-1.4433,0;-4.7703,-3.1518,0;-4.1193,-2.386,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;-6.5323,-2.2851,0;-6.4205,-1.6529,0;-5.8913,-1.0188,0;-5.2871,-.7983,0;-5.7609,-3.4767,0;-6.2528,-3.0623,0;-4.4688,-.9433,0;-3.976,-1.3548,0;-4.3385,-3.4037,0;-4.9425,-3.6212,0;-3.7989,-2.7698,0;.868,2.0137,0;
Duplicates	CHEMBL109007_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109007_t1.sdf