CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105541 (5745)

Formula C₁₈H₁₃N₃O₃

MW 319.32

InChIKey KHTFHCGHCYYXED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 2.7791

PSA 76.3

MR 89.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.94169

PM7_Total_Energy_ev -3828.20032

PM7_Electronic_Energy_ev -27463.78435

PM7_Dipole_Debye 4.33704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 329.06

PM7_COSMO_Volue_cubic_ang 362.05

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 7.992

PM7_Global_Hardness_ev 3.996

PM7_Global_Softness_ev 0.2502502502502503

PM7_Chemical_Potential_ev -5.525

PM7_Electronigativity_ev 5.525

PM7_Back_Donation_Energy_ev -0.999

PM7_Electrophilicity_ev 3.8195226476476476

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

SMILES c1ccc2c(c1)C(=O)N(C2=O)Cc3nc(no3)c4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)c1noc(n1)CN1C(=O)c2c(C1=O)cccc2

InChI 1/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3

InChI_3D 1S/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3

AuxInfo 1/0/N:17,1,2,3,7,4,5,6,8,18,12,9,10,11,14,13,15,16,19,20,21,22,23,24/E:(2,3)(7,8)(13,14)(17,18)(22,23)/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;s9;;s10;s11;s12;s14;s13d14;d13;s15s16s18;d15;d16;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:;0,-1.0058,0;8.3327,-3.1812,0;7.5272,-2.5886,0;.868,.5079,0;.868,-1.5037,0;9.2523,-2.7751,0;8.5513,-1.188,0;7.6318,-1.5941,0;1.736,0,0;1.736,-1.0071,0;9.3662,-1.7765,0;6.8237,-1.005,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;10.281,-1.3725,0;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;-.4337,.2487,0;-.4327,-1.2564,0;8.2783,-3.6782,0;7.0698,-2.7906,0;.868,1.0079,0;.8677,-2.0037,0;9.655,-3.0714,0;8.6036,-.6908,0;10.483,-1.8299,0;10.079,-.9151,0;10.7384,-1.1705,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL105541

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105541.sdf

Formula	C₁₈H₁₃N₃O₃
MW	319.32
InChIKey	KHTFHCGHCYYXED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	2.7791
PSA	76.3
MR	89.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.94169
PM7_Total_Energy_ev	-3828.20032
PM7_Electronic_Energy_ev	-27463.78435
PM7_Dipole_Debye	4.33704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	329.06
PM7_COSMO_Volue_cubic_ang	362.05
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	7.992
PM7_Global_Hardness_ev	3.996
PM7_Global_Softness_ev	0.2502502502502503
PM7_Chemical_Potential_ev	-5.525
PM7_Electronigativity_ev	5.525
PM7_Back_Donation_Energy_ev	-0.999
PM7_Electrophilicity_ev	3.8195226476476476
OPENEYE_Name	2-[[3-(m-tolyl)-1,2,4-oxadiazol-5-yl]methyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)Cc3nc(no3)c4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)c1noc(n1)CN1C(=O)c2c(C1=O)cccc2
InChI	1/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3
InChI_3D	1S/C18H13N3O3/c1-11-5-4-6-12(9-11)16-19-15(24-20-16)10-21-17(22)13-7-2-3-8-14(13)18(21)23/h2-9H,10H2,1H3
AuxInfo	1/0/N:17,1,2,3,7,4,5,6,8,18,12,9,10,11,14,13,15,16,19,20,21,22,23,24/E:(2,3)(7,8)(13,14)(17,18)(22,23)/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;s9;;s10;s11;s12;s14;s13d14;d13;s15s16s18;d15;d16;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;/rC:;0,-1.0058,0;8.3327,-3.1812,0;7.5272,-2.5886,0;.868,.5079,0;.868,-1.5037,0;9.2523,-2.7751,0;8.5513,-1.188,0;7.6318,-1.5941,0;1.736,0,0;1.736,-1.0071,0;9.3662,-1.7765,0;6.8237,-1.005,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;10.281,-1.3725,0;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;-.4337,.2487,0;-.4327,-1.2564,0;8.2783,-3.6782,0;7.0698,-2.7906,0;.868,1.0079,0;.8677,-2.0037,0;9.655,-3.0714,0;8.6036,-.6908,0;10.483,-1.8299,0;10.079,-.9151,0;10.7384,-1.1705,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL105541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105541.sdf