CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109387_t1 (10078)

Formula C₁₄H₁₀N₂O₃

MW 254.24

InChIKey QMERPHSAVBQRLP-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 1

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 1.02

logP 2.5248

PSA 72.53

MR 68.474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.69539

PM7_Total_Energy_ev -3109.92497

PM7_Electronic_Energy_ev -19840.23093

PM7_Dipole_Debye 4.49775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 260.49

PM7_COSMO_Volue_cubic_ang 287.18

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 8.052

PM7_Global_Hardness_ev 4.026

PM7_Global_Softness_ev 0.24838549428713363

PM7_Chemical_Potential_ev -5.282

PM7_Electronigativity_ev 5.282

PM7_Back_Donation_Energy_ev -1.0065

PM7_Electrophilicity_ev 3.464918529557874

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

SMILES c1ccc(cc1)N=C2CC(=O)c3c(c(on3)C)C2=O

Canonical_SMILES Cc1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O

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/h2-6H,7H2,1H3

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/h2-6H,7H2,1H3/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;s8s10;s10s11;s9;d8;s7w13;d11;s9s15;d12;s1;s2;s3;s4;s5;s10;s10;s14;s14;s14;/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;-.4922,.918,0;-.1729,1.475,0;3.4782,-1.1092,0;2.5272,-1.4181,0;3.1571,-1.7392,0;

Duplicates CHEMBL109387_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t1.sdf

Formula	C₁₄H₁₀N₂O₃
MW	254.24
InChIKey	QMERPHSAVBQRLP-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	1
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	1.02
logP	2.5248
PSA	72.53
MR	68.474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.69539
PM7_Total_Energy_ev	-3109.92497
PM7_Electronic_Energy_ev	-19840.23093
PM7_Dipole_Debye	4.49775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	260.49
PM7_COSMO_Volue_cubic_ang	287.18
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	8.052
PM7_Global_Hardness_ev	4.026
PM7_Global_Softness_ev	0.24838549428713363
PM7_Chemical_Potential_ev	-5.282
PM7_Electronigativity_ev	5.282
PM7_Back_Donation_Energy_ev	-1.0065
PM7_Electrophilicity_ev	3.464918529557874
OPENEYE_Name	(5~{Z})-3-methyl-5-phenylimino-2,1-benzoxazole-4,7-dione
SMILES	c1ccc(cc1)N=C2CC(=O)c3c(c(on3)C)C2=O
Canonical_SMILES	Cc1onc2c1C(=O)/C(=Nc1ccccc1)/CC2=O
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/h2-6H,7H2,1H3
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/h2-6H,7H2,1H3/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;s8s10;s10s11;s9;d8;s7w13;d11;s9s15;d12;s1;s2;s3;s4;s5;s10;s10;s14;s14;s14;/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;-.4922,.918,0;-.1729,1.475,0;3.4782,-1.1092,0;2.5272,-1.4181,0;3.1571,-1.7392,0;
Duplicates	CHEMBL109387_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109387_t1.sdf