CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109387_t0 (10077)

Formula C₁₄H₁₀N₂O₃

MW 254.24

InChIKey WPJVJKQQQWWUNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.8509

PSA 75.69

MR 69.9423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.6206

PM7_Total_Energy_ev -3109.63494

PM7_Electronic_Energy_ev -19666.77534

PM7_Dipole_Debye 1.8734

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 264.1

PM7_COSMO_Volue_cubic_ang 286.13

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.585

PM7_Global_Hardness_ev 3.7925

PM7_Global_Softness_ev 0.26367831245880025

PM7_Chemical_Potential_ev -5.2655

PM7_Electronigativity_ev 5.2655

PM7_Back_Donation_Energy_ev -0.948125

PM7_Electrophilicity_ev 3.6553052406064603

OPENEYE_Name (5~{Z})-7-hydroxy-3-methyl-5-phenylimino-2,1-benzoxazol-4-one

SMILES c1ccc(cc1)N=C2C=C(c3c(c(on3)C)C2=O)O

Canonical_SMILES Cc1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O

InChI 1/C14H10N2O3/c1-8-12-13(16-19-8)11(17)7-10(14(12)18)15-9-5-3-2-4-6-9/h2-7,17H,1H3

InChI_3D 1S/C14H10N2O3/c1-8-12-13(16-19-8)11(17)7-10(14(12)18)15-9-5-3-2-4-6-9/h2-7,17H,1H3/b15-10-

AuxInfo 1/0/N:14,1,2,3,4,5,10,9,7,13,12,6,8,11,16,15,19,17,18/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8d10;s10s11;s9;d8;s7w13;d11;s9s15;s12;s1;s2;s3;s4;s5;s10;s14;s14;s14;s19;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.0027,-1.2637,0;2.6939,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;3.4782,-1.1092,0;2.5272,-1.4181,0;3.1571,-1.7392,0;.435,2.7638,0;

Duplicates CHEMBL109387_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t0.sdf

Formula	C₁₄H₁₀N₂O₃
MW	254.24
InChIKey	WPJVJKQQQWWUNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.8509
PSA	75.69
MR	69.9423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.6206
PM7_Total_Energy_ev	-3109.63494
PM7_Electronic_Energy_ev	-19666.77534
PM7_Dipole_Debye	1.8734
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	264.1
PM7_COSMO_Volue_cubic_ang	286.13
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.585
PM7_Global_Hardness_ev	3.7925
PM7_Global_Softness_ev	0.26367831245880025
PM7_Chemical_Potential_ev	-5.2655
PM7_Electronigativity_ev	5.2655
PM7_Back_Donation_Energy_ev	-0.948125
PM7_Electrophilicity_ev	3.6553052406064603
OPENEYE_Name	(5~{Z})-7-hydroxy-3-methyl-5-phenylimino-2,1-benzoxazol-4-one
SMILES	c1ccc(cc1)N=C2C=C(c3c(c(on3)C)C2=O)O
Canonical_SMILES	Cc1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O
InChI	1/C14H10N2O3/c1-8-12-13(16-19-8)11(17)7-10(14(12)18)15-9-5-3-2-4-6-9/h2-7,17H,1H3
InChI_3D	1S/C14H10N2O3/c1-8-12-13(16-19-8)11(17)7-10(14(12)18)15-9-5-3-2-4-6-9/h2-7,17H,1H3/b15-10-
AuxInfo	1/0/N:14,1,2,3,4,5,10,9,7,13,12,6,8,11,16,15,19,17,18/E:(3,4)(5,6)/rA:29nCCCCCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8d10;s10s11;s9;d8;s7w13;d11;s9s15;s12;s1;s2;s3;s4;s5;s10;s14;s14;s14;s19;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.0027,-1.2637,0;2.6939,1.3169,0;-.8653,-.5013,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;3.4782,-1.1092,0;2.5272,-1.4181,0;3.1571,-1.7392,0;.435,2.7638,0;
Duplicates	CHEMBL109387_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t0.sdf