CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108805_s0 (9436)

Formula C₁₀H₁₀N₂O₃

MW 206.2

InChIKey WXOVMEKLQFRMEM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.1639

PSA 70.92

MR 55.5422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.00161

PM7_Total_Energy_ev -2619.45132

PM7_Electronic_Energy_ev -14729.36497

PM7_Dipole_Debye 3.78731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 225.86

PM7_COSMO_Volue_cubic_ang 231.67

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 3.097921593157221

OPENEYE_Name (4~{R})-2-phenyl-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1ccc(cc1)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccccc1

InChI 1/C10H10N2O3/c13-9(12-14)8-6-15-10(11-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H10N2O3/c13-9(12-14)8-6-15-10(11-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,8,7,11,12,13,15,14/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;d7s10;s8;d8;s7s9;s12;s1;s2;s3;s4;s5;s9;s9;s10;s12;s15;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;2.2646,1.2597,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL108805_s0;CHEMBL321219;CHEMBL444848

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108805_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108805_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108805_s0.sdf

Formula	C₁₀H₁₀N₂O₃
MW	206.2
InChIKey	WXOVMEKLQFRMEM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.1639
PSA	70.92
MR	55.5422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.00161
PM7_Total_Energy_ev	-2619.45132
PM7_Electronic_Energy_ev	-14729.36497
PM7_Dipole_Debye	3.78731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	225.86
PM7_COSMO_Volue_cubic_ang	231.67
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	3.097921593157221
OPENEYE_Name	(4~{R})-2-phenyl-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1ccc(cc1)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccccc1
InChI	1/C10H10N2O3/c13-9(12-14)8-6-15-10(11-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H10N2O3/c13-9(12-14)8-6-15-10(11-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,8,7,11,12,13,15,14/E:(2,3)(4,5)/F:m/E:m/rA:25cCCCCCCCCCCNNOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;d7s10;s8;d8;s7s9;s12;s1;s2;s3;s4;s5;s9;s9;s10;s12;s15;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;2.2646,1.2597,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL108805_s0;CHEMBL321219;CHEMBL444848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108805_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108805_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108805_s0.sdf