CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109447_t0 (10147)

Formula C₁₉H₁₂N₂O₃

MW 316.32

InChIKey JHUHPLUOOUPCLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.7896

PSA 72.2

MR 88.5667

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.78745

PM7_Total_Energy_ev -3750.60217

PM7_Electronic_Energy_ev -26367.91111

PM7_Dipole_Debye 5.78177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 324.62

PM7_COSMO_Volue_cubic_ang 354.64

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -5.2485

PM7_Electronigativity_ev 5.2485

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 3.893533886925795

OPENEYE_Name 5-anilino-3-phenyl-2,1-benzoxazole-4,7-dione

SMILES c1ccc(cc1)c2c3c(no2)C(=O)C=C(C3=O)Nc4ccccc4

Canonical_SMILES O=C1C(=CC(=O)c2c1c(on2)c1ccccc1)Nc1ccccc1

InChI 1/C19H12N2O3/c22-15-11-14(20-13-9-5-2-6-10-13)18(23)16-17(15)21-24-19(16)12-7-3-1-4-8-12/h1-11,20H

InChI_3D 1S/C19H12N2O3/c22-15-11-14(20-13-9-5-2-6-10-13)18(23)16-17(15)21-24-19(16)12-7-3-1-4-8-12/h1-11,20H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,16,11,13,19,18,12,15,17,14,21,20,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s11d12;s12;;s12;s15s16;d16s17;d15;s13s19;d17;d18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s21;/rC:3.6237,-3.1758,0;-4.1246,1.3742,0;2.645,-2.9706,0;4.2951,-2.4346,0;-3.2607,1.878,0;-4.1261,.3742,0;2.3344,-2.0145,0;3.9846,-1.4786,0;-2.3895,1.3767,0;-3.2548,-.1271,0;3.0027,-1.2637,0;1.736,-.0012,0;-2.3821,.3716,0;2.6938,-.3126,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;2.6939,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;3.7782,-3.6513,0;-4.558,1.6236,0;2.3109,-3.3426,0;4.784,-2.5394,0;-3.2622,2.378,0;-4.5591,.1242,0;1.8451,-1.912,0;4.3203,-1.1081,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;-.8646,-1.0013,0;

Duplicates CHEMBL109447_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t0.sdf

Formula	C₁₉H₁₂N₂O₃
MW	316.32
InChIKey	JHUHPLUOOUPCLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.7896
PSA	72.2
MR	88.5667
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.78745
PM7_Total_Energy_ev	-3750.60217
PM7_Electronic_Energy_ev	-26367.91111
PM7_Dipole_Debye	5.78177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	324.62
PM7_COSMO_Volue_cubic_ang	354.64
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-5.2485
PM7_Electronigativity_ev	5.2485
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	3.893533886925795
OPENEYE_Name	5-anilino-3-phenyl-2,1-benzoxazole-4,7-dione
SMILES	c1ccc(cc1)c2c3c(no2)C(=O)C=C(C3=O)Nc4ccccc4
Canonical_SMILES	O=C1C(=CC(=O)c2c1c(on2)c1ccccc1)Nc1ccccc1
InChI	1/C19H12N2O3/c22-15-11-14(20-13-9-5-2-6-10-13)18(23)16-17(15)21-24-19(16)12-7-3-1-4-8-12/h1-11,20H
InChI_3D	1S/C19H12N2O3/c22-15-11-14(20-13-9-5-2-6-10-13)18(23)16-17(15)21-24-19(16)12-7-3-1-4-8-12/h1-11,20H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,16,11,13,19,18,12,15,17,14,21,20,23,22,24/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s11d12;s12;;s12;s15s16;d16s17;d15;s13s19;d17;d18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s21;/rC:3.6237,-3.1758,0;-4.1246,1.3742,0;2.645,-2.9706,0;4.2951,-2.4346,0;-3.2607,1.878,0;-4.1261,.3742,0;2.3344,-2.0145,0;3.9846,-1.4786,0;-2.3895,1.3767,0;-3.2548,-.1271,0;3.0027,-1.2637,0;1.736,-.0012,0;-2.3821,.3716,0;2.6938,-.3126,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;2.6939,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;.868,2.5138,0;3.2858,.5021,0;3.7782,-3.6513,0;-4.558,1.6236,0;2.3109,-3.3426,0;4.784,-2.5394,0;-3.2622,2.378,0;-4.5591,.1242,0;1.8451,-1.912,0;4.3203,-1.1081,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;-.8646,-1.0013,0;
Duplicates	CHEMBL109447_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t0.sdf