CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105112 (5313)

Formula C₁₈H₁₃N₃O₃

MW 319.32

InChIKey VMEGRKXIKDXDAF-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 19.68337

PM7_Total_Energy_ev -3828.12734

PM7_Electronic_Energy_ev -27898.23699

PM7_Dipole_Debye 4.29315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev -1.548

PM7_COSMO_Area_square_ang 319.17

PM7_COSMO_Volue_cubic_ang 366.16

PM7_Electron_Affinity_ev 1.548

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.832258324924319

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

SMILES c1ccc(c(c1)c2nc(on2)CN3C(=O)c4ccccc4C3=O)C

Canonical_SMILES O=C1N(Cc2onc(n2)c2ccccc2C)C(=O)c2c1cccc2

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

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

AuxInfo 1/0/N:17,4,1,2,3,8,5,6,7,18,12,9,10,11,14,13,15,16,19,20,21,22,23,24/E:(4,5)(8,9)(13,14)(17,18)(22,23)/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;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:9.3576,.7665,0;;0,-1.0058,0;9.2572,1.7615,0;8.5495,.1774,0;.868,.5079,0;.868,-1.5037,0;8.3394,2.1715,0;7.6317,.5874,0;1.736,0,0;1.736,-1.0071,0;7.522,1.5865,0;6.8237,-.0017,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.609,1.9944,0;4.2858,-.5035,0;5.871,.3073,0;6.8266,-1.0033,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.8714,-1.3146,0;9.8141,.5625,0;-.4337,.2487,0;-.4327,-1.2564,0;9.6625,2.0543,0;8.6018,-.3199,0;.868,1.0079,0;.8677,-2.0037,0;8.2892,2.669,0;6.8129,2.451,0;6.405,1.5379,0;6.1525,2.1984,0;4.2858,-1.0035,0;4.2858,-.0035,0;

Duplicates CHEMBL105112

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105112.sdf

Formula	C₁₈H₁₃N₃O₃
MW	319.32
InChIKey	VMEGRKXIKDXDAF-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	19.68337
PM7_Total_Energy_ev	-3828.12734
PM7_Electronic_Energy_ev	-27898.23699
PM7_Dipole_Debye	4.29315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	-1.548
PM7_COSMO_Area_square_ang	319.17
PM7_COSMO_Volue_cubic_ang	366.16
PM7_Electron_Affinity_ev	1.548
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.832258324924319
OPENEYE_Name	2-[[3-(o-tolyl)-1,2,4-oxadiazol-5-yl]methyl]isoindoline-1,3-dione
SMILES	c1ccc(c(c1)c2nc(on2)CN3C(=O)c4ccccc4C3=O)C
Canonical_SMILES	O=C1N(Cc2onc(n2)c2ccccc2C)C(=O)c2c1cccc2
InChI	1/C18H13N3O3/c1-11-6-2-3-7-12(11)16-19-15(24-20-16)10-21-17(22)13-8-4-5-9-14(13)18(21)23/h2-9H,10H2,1H3
InChI_3D	1S/C18H13N3O3/c1-11-6-2-3-7-12(11)16-19-15(24-20-16)10-21-17(22)13-8-4-5-9-14(13)18(21)23/h2-9H,10H2,1H3
AuxInfo	1/0/N:17,4,1,2,3,8,5,6,7,18,12,9,10,11,14,13,15,16,19,20,21,22,23,24/E:(4,5)(8,9)(13,14)(17,18)(22,23)/rA:37nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;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:9.3576,.7665,0;;0,-1.0058,0;9.2572,1.7615,0;8.5495,.1774,0;.868,.5079,0;.868,-1.5037,0;8.3394,2.1715,0;7.6317,.5874,0;1.736,0,0;1.736,-1.0071,0;7.522,1.5865,0;6.8237,-.0017,0;5.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;6.609,1.9944,0;4.2858,-.5035,0;5.871,.3073,0;6.8266,-1.0033,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;5.8714,-1.3146,0;9.8141,.5625,0;-.4337,.2487,0;-.4327,-1.2564,0;9.6625,2.0543,0;8.6018,-.3199,0;.868,1.0079,0;.8677,-2.0037,0;8.2892,2.669,0;6.8129,2.451,0;6.405,1.5379,0;6.1525,2.1984,0;4.2858,-1.0035,0;4.2858,-.0035,0;
Duplicates	CHEMBL105112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105112.sdf