CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190615 (104548)

Formula C₁₃H₁₁N₃O₂

MW 241.25

InChIKey XEAXUGRNFCLIHJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.5941

PSA 55.2

MR 68.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.97874

PM7_Total_Energy_ev -2892.58257

PM7_Electronic_Energy_ev -18632.75609

PM7_Dipole_Debye 4.63005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.649

PM7_COSMO_Area_square_ang 254.38

PM7_COSMO_Volue_cubic_ang 269.99

PM7_Electron_Affinity_ev 1.649

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -5.4315

PM7_Electronigativity_ev 5.4315

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.899694943820225

OPENEYE_Name 2-(2,5-dimethylpyrazol-3-yl)isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)c3cc(nn3C)C

Canonical_SMILES O=C1N(C(=O)c2c1cccc2)c1cc(nn1C)C

InChI 1/C13H11N3O2/c1-8-7-11(15(2)14-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,1-2H3

InChI_3D 1S/C13H11N3O2/c1-8-7-11(15(2)14-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,5,8,6,7,9,10,11,14,15,16,17,18/E:(3,4)(5,6)(9,10)(12,13)(17,18)/rA:29nCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;s7;s8;;d8;s9s13s14;s9s10s11;d10;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.8735,-1.3144,0;1.736,0,0;1.736,-1.0071,0;5.8241,-1.004,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.6322,-1.5931,0;4.5642,1.2585,0;5.8287,-.0037,0;4.8735,.3075,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.7191,-1.79,0;6.3376,-1.9971,0;6.9267,-1.189,0;7.0362,-1.8876,0;5.0397,1.4131,0;4.0887,1.1038,0;4.4096,1.734,0;

Duplicates ChEBI190615

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190615.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190615.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190615.sdf

Formula	C₁₃H₁₁N₃O₂
MW	241.25
InChIKey	XEAXUGRNFCLIHJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.5941
PSA	55.2
MR	68.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.97874
PM7_Total_Energy_ev	-2892.58257
PM7_Electronic_Energy_ev	-18632.75609
PM7_Dipole_Debye	4.63005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.649
PM7_COSMO_Area_square_ang	254.38
PM7_COSMO_Volue_cubic_ang	269.99
PM7_Electron_Affinity_ev	1.649
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-5.4315
PM7_Electronigativity_ev	5.4315
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.899694943820225
OPENEYE_Name	2-(2,5-dimethylpyrazol-3-yl)isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)c3cc(nn3C)C
Canonical_SMILES	O=C1N(C(=O)c2c1cccc2)c1cc(nn1C)C
InChI	1/C13H11N3O2/c1-8-7-11(15(2)14-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,1-2H3
InChI_3D	1S/C13H11N3O2/c1-8-7-11(15(2)14-8)16-12(17)9-5-3-4-6-10(9)13(16)18/h3-7H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,5,8,6,7,9,10,11,14,15,16,17,18/E:(3,4)(5,6)(9,10)(12,13)(17,18)/rA:29nCCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;d5;s6;s7;s8;;d8;s9s13s14;s9s10s11;d10;d11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;4.8735,-1.3144,0;1.736,0,0;1.736,-1.0071,0;5.8241,-1.004,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.6322,-1.5931,0;4.5642,1.2585,0;5.8287,-.0037,0;4.8735,.3075,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;4.7191,-1.79,0;6.3376,-1.9971,0;6.9267,-1.189,0;7.0362,-1.8876,0;5.0397,1.4131,0;4.0887,1.1038,0;4.4096,1.734,0;
Duplicates	ChEBI190615
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190615.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190615.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190615.sdf