CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106713_t1 (7108)

Formula C₁₆H₁₀N₄O₃

MW 306.28

InChIKey LYPZKRSGTYLWEP-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.7654

PSA 93.9

MR 82.1717

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.93131

PM7_Total_Energy_ev -3725.98006

PM7_Electronic_Energy_ev -24740.68886

PM7_Dipole_Debye 3.39709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -2.119

PM7_COSMO_Area_square_ang 307.77

PM7_COSMO_Volue_cubic_ang 334.72

PM7_Electron_Affinity_ev 2.119

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -5.7785

PM7_Electronigativity_ev 5.7785

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 4.56224378330373

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

SMILES c1ccc(cc1)Oc2ccc(cc2)c3c(=O)[nH]c4c(n3)non4

Canonical_SMILES O=c1[nH]c2nonc2nc1c1ccc(cc1)Oc1ccccc1

InChI 1/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)/f/h18H

InChI_3D 1S/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s13;d13s14;s15s16;d14;d15;s19s20;d16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:-6.7295,-.1344,0;-5.8656,.3693,0;-6.731,-1.1345,0;-.861,-1.5012,0;-1.7306,.0001,0;-4.9944,-.1321,0;-5.8598,-1.6358,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-4.9871,-1.1372,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.4703,-2.0101,0;-7.1629,.115,0;-5.8671,.8693,0;-7.1641,-1.3844,0;-.4273,-1.75,0;-1.7306,.5001,0;-4.5625,.1198,0;-5.8606,-2.1358,0;-1.7287,-2.5051,0;-3.0331,-.253,0;.868,2.0137,0;

Duplicates CHEMBL106713_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t1.sdf

Formula	C₁₆H₁₀N₄O₃
MW	306.28
InChIKey	LYPZKRSGTYLWEP-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.7654
PSA	93.9
MR	82.1717
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.93131
PM7_Total_Energy_ev	-3725.98006
PM7_Electronic_Energy_ev	-24740.68886
PM7_Dipole_Debye	3.39709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-2.119
PM7_COSMO_Area_square_ang	307.77
PM7_COSMO_Volue_cubic_ang	334.72
PM7_Electron_Affinity_ev	2.119
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-5.7785
PM7_Electronigativity_ev	5.7785
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	4.56224378330373
OPENEYE_Name	6-(4-phenoxyphenyl)-4~{H}-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILES	c1ccc(cc1)Oc2ccc(cc2)c3c(=O)[nH]c4c(n3)non4
Canonical_SMILES	O=c1[nH]c2nonc2nc1c1ccc(cc1)Oc1ccccc1
InChI	1/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)/f/h18H
InChI_3D	1S/C16H10N4O3/c21-16-13(17-14-15(18-16)20-23-19-14)10-6-8-12(9-7-10)22-11-4-2-1-3-5-11/h1-9H,(H,18,20,21)
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,17,18,19,20,22,23,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;s13;d13s14;s15s16;d14;d15;s19s20;d16;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:-6.7295,-.1344,0;-5.8656,.3693,0;-6.731,-1.1345,0;-.861,-1.5012,0;-1.7306,.0001,0;-4.9944,-.1321,0;-5.8598,-1.6358,0;-1.7308,-2.0051,0;-2.6004,-.5037,0;-.8653,-.5012,0;-4.9871,-1.1372,0;-2.605,-1.5089,0;;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;2.6938,-.3126,0;2.6938,1.3168,0;3.2858,.5022,0;-.8675,1.5033,0;-3.4703,-2.0101,0;-7.1629,.115,0;-5.8671,.8693,0;-7.1641,-1.3844,0;-.4273,-1.75,0;-1.7306,.5001,0;-4.5625,.1198,0;-5.8606,-2.1358,0;-1.7287,-2.5051,0;-3.0331,-.253,0;.868,2.0137,0;
Duplicates	CHEMBL106713_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106713_t1.sdf