CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109447_t1 (10148)

Formula C₁₉H₁₂N₂O₃

MW 316.32

InChIKey LZGRJMQLYAUHJQ-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 2

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 2.59

logP 3.8834

PSA 72.53

MR 88.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.52675

PM7_Total_Energy_ev -3750.44722

PM7_Electronic_Energy_ev -26512.33918

PM7_Dipole_Debye 1.97888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -1.509

PM7_COSMO_Area_square_ang 323.67

PM7_COSMO_Volue_cubic_ang 359.18

PM7_Electron_Affinity_ev 1.509

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -5.497

PM7_Electronigativity_ev 5.497

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 3.788491599799398

OPENEYE_Name (5~{E})-3-phenyl-5-phenylimino-2,1-benzoxazole-4,7-dione

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

Canonical_SMILES O=C1/C(=N/c2ccccc2)/CC(=O)c2c1c(on2)c1ccccc1

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/h1-10H,11H2

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/h1-10H,11H2/b20-14+

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;s16s17;d15;s13w19;d17;d18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;/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;-.4922,.918,0;-.1729,1.475,0;

Duplicates CHEMBL109447_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t1.sdf

Formula	C₁₉H₁₂N₂O₃
MW	316.32
InChIKey	LZGRJMQLYAUHJQ-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	2
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	2.59
logP	3.8834
PSA	72.53
MR	88.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.52675
PM7_Total_Energy_ev	-3750.44722
PM7_Electronic_Energy_ev	-26512.33918
PM7_Dipole_Debye	1.97888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-1.509
PM7_COSMO_Area_square_ang	323.67
PM7_COSMO_Volue_cubic_ang	359.18
PM7_Electron_Affinity_ev	1.509
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-5.497
PM7_Electronigativity_ev	5.497
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	3.788491599799398
OPENEYE_Name	(5~{E})-3-phenyl-5-phenylimino-2,1-benzoxazole-4,7-dione
SMILES	c1ccc(cc1)c2c3c(no2)C(=O)CC(=Nc4ccccc4)C3=O
Canonical_SMILES	O=C1/C(=N/c2ccccc2)/CC(=O)c2c1c(on2)c1ccccc1
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/h1-10H,11H2
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/h1-10H,11H2/b20-14+
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;s16s17;d15;s13w19;d17;d18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;/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;-.4922,.918,0;-.1729,1.475,0;
Duplicates	CHEMBL109447_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109447_t1.sdf