CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111574 (12621)

Formula C₂₂H₁₄N₂O₅

MW 386.36

InChIKey NGKIDJMAXLRJRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.7952

PSA 98.59

MR 105.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.24683

PM7_Total_Energy_ev -4737.33364

PM7_Electronic_Energy_ev -36855.65571

PM7_Dipole_Debye 3.2754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 376.96

PM7_COSMO_Volue_cubic_ang 420.92

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 3.7249030707610147

OPENEYE_Name methyl 2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate

SMILES c1ccc(c(c1)c2nc3c(cccc3o2)c4nc5c(cccc5o4)C(=O)OC)O

Canonical_SMILES COC(=O)c1cccc2c1nc(o2)c1cccc2c1nc(o2)c1ccccc1O

InChI 1/C22H14N2O5/c1-27-22(26)14-8-5-11-17-19(14)24-21(29-17)13-7-4-10-16-18(13)23-20(28-16)12-6-2-3-9-15(12)25/h2-11,25H,1H3

InChI_3D 1S/C22H14N2O5/c1-27-22(26)14-8-5-11-17-19(14)24-21(29-17)13-7-4-10-16-18(13)23-20(28-16)12-6-2-3-9-15(12)25/h2-11,25H,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,6,7,10,8,9,12,11,13,18,16,17,14,15,20,19,21,23,24,28,25,29,26,27/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s4;s2;s6;d5;s7;d11;d13;d8s14;d9s15;d10s12;s11;s12;s13;;s14d20;s15d19;d21;s16s20;s17s19;s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s28;/rC:5.7858,1.3745,0;6.2909,.5114,0;0,1.0058,0;1.3695,-4.7838,0;4.7858,1.3744,0;;.3637,-4.7834,0;.868,1.5138,0;1.8779,-3.9161,0;5.791,-.3606,0;.868,-.4978,0;4.2858,.5024,0;-.1337,-3.9151,0;1.736,-.0012,0;.3633,-3.0474,0;1.736,1.0058,0;1.3703,-3.0478,0;4.7859,-.3696,0;.8675,-1.4978,0;3.2858,.5023,0;-1.1337,-3.9152,0;-2.6338,-3.0493,0;2.6938,-.3125,0;.0524,-2.0894,0;-1.6337,-4.7812,0;2.6938,1.3169,0;1.6818,-2.0902,0;4.2885,-1.2371,0;-1.6338,-3.0492,0;6.0345,1.8083,0;6.7909,.5136,0;-.4337,1.2545,0;1.618,-5.2177,0;4.5351,1.807,0;-.4327,-.2506,0;.1128,-5.2159,0;.868,2.0138,0;2.3779,-3.9163,0;6.0435,-.7921,0;-2.6338,-2.5493,0;-2.6338,-3.5493,0;-3.1338,-3.0493,0;4.5398,-1.6694,0;

Duplicates CHEMBL111574

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111574.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111574.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111574.sdf

Formula	C₂₂H₁₄N₂O₅
MW	386.36
InChIKey	NGKIDJMAXLRJRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.7952
PSA	98.59
MR	105.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.24683
PM7_Total_Energy_ev	-4737.33364
PM7_Electronic_Energy_ev	-36855.65571
PM7_Dipole_Debye	3.2754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	376.96
PM7_COSMO_Volue_cubic_ang	420.92
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	3.7249030707610147
OPENEYE_Name	methyl 2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
SMILES	c1ccc(c(c1)c2nc3c(cccc3o2)c4nc5c(cccc5o4)C(=O)OC)O
Canonical_SMILES	COC(=O)c1cccc2c1nc(o2)c1cccc2c1nc(o2)c1ccccc1O
InChI	1/C22H14N2O5/c1-27-22(26)14-8-5-11-17-19(14)24-21(29-17)13-7-4-10-16-18(13)23-20(28-16)12-6-2-3-9-15(12)25/h2-11,25H,1H3
InChI_3D	1S/C22H14N2O5/c1-27-22(26)14-8-5-11-17-19(14)24-21(29-17)13-7-4-10-16-18(13)23-20(28-16)12-6-2-3-9-15(12)25/h2-11,25H,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,6,7,10,8,9,12,11,13,18,16,17,14,15,20,19,21,23,24,28,25,29,26,27/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4;s3;s4;s2;s6;d5;s7;d11;d13;d8s14;d9s15;d10s12;s11;s12;s13;;s14d20;s15d19;d21;s16s20;s17s19;s18;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s28;/rC:5.7858,1.3745,0;6.2909,.5114,0;0,1.0058,0;1.3695,-4.7838,0;4.7858,1.3744,0;;.3637,-4.7834,0;.868,1.5138,0;1.8779,-3.9161,0;5.791,-.3606,0;.868,-.4978,0;4.2858,.5024,0;-.1337,-3.9151,0;1.736,-.0012,0;.3633,-3.0474,0;1.736,1.0058,0;1.3703,-3.0478,0;4.7859,-.3696,0;.8675,-1.4978,0;3.2858,.5023,0;-1.1337,-3.9152,0;-2.6338,-3.0493,0;2.6938,-.3125,0;.0524,-2.0894,0;-1.6337,-4.7812,0;2.6938,1.3169,0;1.6818,-2.0902,0;4.2885,-1.2371,0;-1.6338,-3.0492,0;6.0345,1.8083,0;6.7909,.5136,0;-.4337,1.2545,0;1.618,-5.2177,0;4.5351,1.807,0;-.4327,-.2506,0;.1128,-5.2159,0;.868,2.0138,0;2.3779,-3.9163,0;6.0435,-.7921,0;-2.6338,-2.5493,0;-2.6338,-3.5493,0;-3.1338,-3.0493,0;4.5398,-1.6694,0;
Duplicates	CHEMBL111574
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111574.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111574.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111574.sdf