CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197666 (2540555)

Formula C₁₈H₁₈N₈O₂

MW 378.39

InChIKey OOJMEDTXDAYSNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 1.47028

PSA 117.09

MR 104.841

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.02046

PM7_Total_Energy_ev -4529.74298

PM7_Electronic_Energy_ev -34091.10926

PM7_Dipole_Debye 4.18207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -1.333

PM7_COSMO_Area_square_ang 394.99

PM7_COSMO_Volue_cubic_ang 432.16

PM7_Electron_Affinity_ev 1.333

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 3.379358710752987

OPENEYE_Name 4-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

SMILES C(#N)c1cnccc1COc2cnc(nc2)N3CCN(CC3)c4nc(on4)C

Canonical_SMILES N#Cc1cnccc1COc1cnc(nc1)N1CCN(CC1)c1noc(n1)C

InChI 1/C18H18N8O2/c1-13-23-18(24-28-13)26-6-4-25(5-7-26)17-21-10-16(11-22-17)27-12-14-2-3-20-9-15(14)8-19/h2-3,9-11H,4-7,12H2,1H3

InChI_3D 1S/C18H18N8O2/c1-13-23-18(24-28-13)26-6-4-25(5-7-26)17-21-10-16(11-22-17)27-12-14-2-3-20-9-15(14)8-19/h2-3,9-11H,4-7,12H2,1H3

AuxInfo 1/0/N:17,2,3,13,14,15,16,1,4,5,6,18,10,8,7,9,11,12,19,20,21,22,23,24,25,26,28,27/E:(4,5)(6,7)(10,11)(21,22)/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d7;d5s6;;;;;;s13;s14;s10;s8;t1;s3d4;s5d11;d6s11;d10s12;d12;s11s13s14;s12s15s16;s10s24;s9s18;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8674,-3.5051,0;-1.7327,-2.0012,0;.8675,.4975,0;;-.866,-2.5,0;-7.1707,-6.691,0;-2.6022,-3.5027,0;-6.0837,-5.4929,0;-3.4719,-4.999,0;-4.3328,-3.4929,0;-4.3445,-5.4978,0;-5.2054,-3.9917,0;-7.5798,-7.6034,0;0,-1,0;2.5981,-.505,0;0,2.0104,0;-1.7355,-4.0114,0;-2.6008,-2.4976,0;-6.1914,-6.4886,0;-6.9964,-5.0806,0;-3.4704,-3.999,0;-5.2155,-4.9966,0;-7.6712,-5.8248,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.434,-3.7544,0;-1.732,-1.5012,0;-2.9793,-4.9134,0;-3.3024,-5.4694,0;-4.6522,-3.1082,0;-4.0091,-3.1119,0;-4.024,-5.8816,0;-4.666,-5.8807,0;-5.6985,-4.0746,0;-5.3735,-3.5208,0;-7.1236,-7.808,0;-8.0361,-7.3988,0;-7.7844,-8.0597,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5197666

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197666.sdf

Formula	C₁₈H₁₈N₈O₂
MW	378.39
InChIKey	OOJMEDTXDAYSNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	1.47028
PSA	117.09
MR	104.841
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.02046
PM7_Total_Energy_ev	-4529.74298
PM7_Electronic_Energy_ev	-34091.10926
PM7_Dipole_Debye	4.18207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-1.333
PM7_COSMO_Area_square_ang	394.99
PM7_COSMO_Volue_cubic_ang	432.16
PM7_Electron_Affinity_ev	1.333
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	3.379358710752987
OPENEYE_Name	4-[[2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile
SMILES	C(#N)c1cnccc1COc2cnc(nc2)N3CCN(CC3)c4nc(on4)C
Canonical_SMILES	N#Cc1cnccc1COc1cnc(nc1)N1CCN(CC1)c1noc(n1)C
InChI	1/C18H18N8O2/c1-13-23-18(24-28-13)26-6-4-25(5-7-26)17-21-10-16(11-22-17)27-12-14-2-3-20-9-15(14)8-19/h2-3,9-11H,4-7,12H2,1H3
InChI_3D	1S/C18H18N8O2/c1-13-23-18(24-28-13)26-6-4-25(5-7-26)17-21-10-16(11-22-17)27-12-14-2-3-20-9-15(14)8-19/h2-3,9-11H,4-7,12H2,1H3
AuxInfo	1/0/N:17,2,3,13,14,15,16,1,4,5,6,18,10,8,7,9,11,12,19,20,21,22,23,24,25,26,28,27/E:(4,5)(6,7)(10,11)(21,22)/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;;;s1s4;s2d7;d5s6;;;;;;s13;s14;s10;s8;t1;s3d4;s5d11;d6s11;d10s12;d12;s11s13s14;s12s15s16;s10s24;s9s18;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8674,-3.5051,0;-1.7327,-2.0012,0;.8675,.4975,0;;-.866,-2.5,0;-7.1707,-6.691,0;-2.6022,-3.5027,0;-6.0837,-5.4929,0;-3.4719,-4.999,0;-4.3328,-3.4929,0;-4.3445,-5.4978,0;-5.2054,-3.9917,0;-7.5798,-7.6034,0;0,-1,0;2.5981,-.505,0;0,2.0104,0;-1.7355,-4.0114,0;-2.6008,-2.4976,0;-6.1914,-6.4886,0;-6.9964,-5.0806,0;-3.4704,-3.999,0;-5.2155,-4.9966,0;-7.6712,-5.8248,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.434,-3.7544,0;-1.732,-1.5012,0;-2.9793,-4.9134,0;-3.3024,-5.4694,0;-4.6522,-3.1082,0;-4.0091,-3.1119,0;-4.024,-5.8816,0;-4.666,-5.8807,0;-5.6985,-4.0746,0;-5.3735,-3.5208,0;-7.1236,-7.808,0;-8.0361,-7.3988,0;-7.7844,-8.0597,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5197666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197666.sdf