CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107450_s0 (7950)

Formula C₁₀H₁₀N₂O₄

MW 222.2

InChIKey OESQSFUHCBJLRA-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -0.1305

PSA 91.15

MR 57.5652

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.14487

PM7_Total_Energy_ev -2914.90938

PM7_Electronic_Energy_ev -16437.40361

PM7_Dipole_Debye 3.57218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 235.41

PM7_COSMO_Volue_cubic_ang 242.52

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 3.052914242843952

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

SMILES c1cc(ccc1C2=NC(CO2)C(=O)NO)O

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)O

InChI 1/C10H10N2O4/c13-7-3-1-6(2-4-7)10-11-8(5-16-10)9(14)12-15/h1-4,8,13,15H,5H2,(H,12,14)/f/h12H

InChI_3D 1S/C10H10N2O4/c13-7-3-1-6(2-4-7)10-11-8(5-16-10)9(14)12-15/h1-4,8,13,15H,5H2,(H,12,14)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,8,7,11,12,15,13,16,14/E:(1,2)(3,4)/F:m/E:m/rA:26cCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7s10;s8;d8;s7s9;s6;s12;s1;s2;s3;s4;s9;s9;s10;s12;s15;s16;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;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;5.1289,2.1861,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;5.2335,2.6751,0;1.5771,-2.6005,0;

Duplicates CHEMBL107450_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107450_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107450_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107450_s0.sdf

Formula	C₁₀H₁₀N₂O₄
MW	222.2
InChIKey	OESQSFUHCBJLRA-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-0.1305
PSA	91.15
MR	57.5652
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.14487
PM7_Total_Energy_ev	-2914.90938
PM7_Electronic_Energy_ev	-16437.40361
PM7_Dipole_Debye	3.57218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	235.41
PM7_COSMO_Volue_cubic_ang	242.52
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	3.052914242843952
OPENEYE_Name	(4~{R})-2-(4-hydroxyphenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)O
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)O
InChI	1/C10H10N2O4/c13-7-3-1-6(2-4-7)10-11-8(5-16-10)9(14)12-15/h1-4,8,13,15H,5H2,(H,12,14)/f/h12H
InChI_3D	1S/C10H10N2O4/c13-7-3-1-6(2-4-7)10-11-8(5-16-10)9(14)12-15/h1-4,8,13,15H,5H2,(H,12,14)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,8,7,11,12,15,13,16,14/E:(1,2)(3,4)/F:m/E:m/rA:26cCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7s10;s8;d8;s7s9;s6;s12;s1;s2;s3;s4;s9;s9;s10;s12;s15;s16;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;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;5.1289,2.1861,0;1.1205,-2.3968,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;5.2335,2.6751,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107450_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107450_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107450_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107450_s0.sdf