CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107094_t1 (7537)

Formula C₁₄H₁₃N₅O₃

MW 299.29

InChIKey IVMYIKIKLFUAHG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.8747

PSA 97.14

MR 81.3827

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.62087

PM7_Total_Energy_ev -3707.27867

PM7_Electronic_Energy_ev -24907.56865

PM7_Dipole_Debye 3.41704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -1.935

PM7_COSMO_Area_square_ang 299.91

PM7_COSMO_Volue_cubic_ang 327.33

PM7_Electron_Affinity_ev 1.935

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 6.615

PM7_Global_Hardness_ev 3.3075

PM7_Global_Softness_ev 0.30234315948601664

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -0.826875

PM7_Electrophilicity_ev 4.154770408163265

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

SMILES c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)N4CCOCC4

Canonical_SMILES O=c1[nH]c2nonc2nc1c1ccc(cc1)N1CCOCC1

InChI 1/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)/f/h16H

InChI_3D 1S/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,16,17,18,19,22,21,20/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;;s11;s12;d7s8;s9s10;d8;d9;s6s11s12;s17s18;s13s14;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;/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;-3.466,-3.0101,0;-4.3356,-1.5088,0;-4.3358,-3.5139,0;-5.2054,-2.0126,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.4703,-2.0101,0;3.2858,.5022,0;-5.2099,-3.0177,0;-.8675,1.5033,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;-2.9739,-2.9216,0;-3.2939,-3.4795,0;-4.6572,-1.1259,0;-4.014,-1.1259,0;-4.0131,-3.8958,0;-4.6552,-3.8986,0;-5.698,-2.0981,0;-5.3762,-1.5426,0;.868,2.0137,0;

Duplicates CHEMBL107094_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t1.sdf

Formula	C₁₄H₁₃N₅O₃
MW	299.29
InChIKey	IVMYIKIKLFUAHG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.8747
PSA	97.14
MR	81.3827
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.62087
PM7_Total_Energy_ev	-3707.27867
PM7_Electronic_Energy_ev	-24907.56865
PM7_Dipole_Debye	3.41704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-1.935
PM7_COSMO_Area_square_ang	299.91
PM7_COSMO_Volue_cubic_ang	327.33
PM7_Electron_Affinity_ev	1.935
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	6.615
PM7_Global_Hardness_ev	3.3075
PM7_Global_Softness_ev	0.30234315948601664
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-0.826875
PM7_Electrophilicity_ev	4.154770408163265
OPENEYE_Name	6-(4-morpholinophenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1cc(ccc1c2c(=O)[nH]c3c(n2)non3)N4CCOCC4
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1ccc(cc1)N1CCOCC1
InChI	1/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)/f/h16H
InChI_3D	1S/C14H13N5O3/c20-14-11(15-12-13(16-14)18-22-17-12)9-1-3-10(4-2-9)19-5-7-21-8-6-19/h1-4H,5-8H2,(H,16,18,20)
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,5,6,7,8,9,10,15,16,17,18,19,22,21,20/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s7;;;s11;s12;d7s8;s9s10;d8;d9;s6s11s12;s17s18;s13s14;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;/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;-3.466,-3.0101,0;-4.3356,-1.5088,0;-4.3358,-3.5139,0;-5.2054,-2.0126,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;-3.4703,-2.0101,0;3.2858,.5022,0;-5.2099,-3.0177,0;-.8675,1.5033,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.5051,0;-3.0331,-.253,0;-2.9739,-2.9216,0;-3.2939,-3.4795,0;-4.6572,-1.1259,0;-4.014,-1.1259,0;-4.0131,-3.8958,0;-4.6552,-3.8986,0;-5.698,-2.0981,0;-5.3762,-1.5426,0;.868,2.0137,0;
Duplicates	CHEMBL107094_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107094_t1.sdf