CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105111 (5312)

Formula C₁₈H₁₃N₃O₄

MW 335.32

InChIKey LEZMJMGYBFDCRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.4793

PSA 85.53

MR 90.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.31014

PM7_Total_Energy_ev -4123.01853

PM7_Electronic_Energy_ev -29352.49644

PM7_Dipole_Debye 5.37458

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.533

PM7_COSMO_Area_square_ang 339.64

PM7_COSMO_Volue_cubic_ang 371.53

PM7_Electron_Affinity_ev 1.533

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -5.316

PM7_Electronigativity_ev 5.316

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 3.7351118160190326

OPENEYE_Name 2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3nc(no3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)c1noc(n1)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C18H13N3O4/c1-24-12-8-6-11(7-9-12)16-19-15(25-20-16)10-21-17(22)13-4-2-3-5-14(13)18(21)23/h2-9H,10H2,1H3

InChI_3D 1S/C18H13N3O4/c1-24-12-8-6-11(7-9-12)16-19-15(25-20-16)10-21-17(22)13-4-2-3-5-14(13)18(21)23/h2-9H,10H2,1H3

AuxInfo 1/0/N:17,1,2,5,6,3,4,7,8,18,9,12,10,11,14,13,15,16,19,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s10;s11;;s14;s13d14;d13;s15s16s18;d15;d16;s14s20;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:;0,-1.0058,0;8.5449,-1.1861,0;7.5229,-2.5882,0;.868,.5079,0;.868,-1.5037,0;9.3572,-1.7782,0;8.3352,-3.1803,0;7.6318,-1.5941,0;1.736,0,0;1.736,-1.0071,0;9.2564,-2.7783,0;6.8237,-1.005,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;10.9787,-2.962,0;4.2858,-.5035,0;5.8711,-1.3142,0;6.8265,-.0035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.8713,.3077,0;10.0645,-3.3674,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5972,-.6889,0;7.0655,-2.7902,0;.868,1.0079,0;.8677,-2.0037,0;9.8136,-1.5742,0;8.2807,-3.6773,0;10.7761,-2.505,0;11.1814,-3.4191,0;11.4358,-2.7594,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL105111

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105111.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105111.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105111.sdf

Formula	C₁₈H₁₃N₃O₄
MW	335.32
InChIKey	LEZMJMGYBFDCRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.4793
PSA	85.53
MR	90.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.31014
PM7_Total_Energy_ev	-4123.01853
PM7_Electronic_Energy_ev	-29352.49644
PM7_Dipole_Debye	5.37458
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.533
PM7_COSMO_Area_square_ang	339.64
PM7_COSMO_Volue_cubic_ang	371.53
PM7_Electron_Affinity_ev	1.533
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-5.316
PM7_Electronigativity_ev	5.316
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	3.7351118160190326
OPENEYE_Name	2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3nc(no3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)c1noc(n1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C18H13N3O4/c1-24-12-8-6-11(7-9-12)16-19-15(25-20-16)10-21-17(22)13-4-2-3-5-14(13)18(21)23/h2-9H,10H2,1H3
InChI_3D	1S/C18H13N3O4/c1-24-12-8-6-11(7-9-12)16-19-15(25-20-16)10-21-17(22)13-4-2-3-5-14(13)18(21)23/h2-9H,10H2,1H3
AuxInfo	1/0/N:17,1,2,5,6,3,4,7,8,18,9,12,10,11,14,13,15,16,19,20,21,22,23,25,24/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/rA:38nCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s10;s11;;s14;s13d14;d13;s15s16s18;d15;d16;s14s20;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:;0,-1.0058,0;8.5449,-1.1861,0;7.5229,-2.5882,0;.868,.5079,0;.868,-1.5037,0;9.3572,-1.7782,0;8.3352,-3.1803,0;7.6318,-1.5941,0;1.736,0,0;1.736,-1.0071,0;9.2564,-2.7783,0;6.8237,-1.005,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;10.9787,-2.962,0;4.2858,-.5035,0;5.8711,-1.3142,0;6.8265,-.0035,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.8713,.3077,0;10.0645,-3.3674,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5972,-.6889,0;7.0655,-2.7902,0;.868,1.0079,0;.8677,-2.0037,0;9.8136,-1.5742,0;8.2807,-3.6773,0;10.7761,-2.505,0;11.1814,-3.4191,0;11.4358,-2.7594,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL105111
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105111.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105111.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105111.sdf