CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110810 (11704)

Formula C₁₂H₁₄N₂O₃

MW 234.25

InChIKey BRUGCDBLHUZURY-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

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 1.03

logP 0.7263

PSA 70.92

MR 65.3152

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.56938

PM7_Total_Energy_ev -2919.55182

PM7_Electronic_Energy_ev -17853.32273

PM7_Dipole_Debye 4.4147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 263.04

PM7_COSMO_Volue_cubic_ang 276.26

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.974901447019486

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

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

Canonical_SMILES CCc1ccc(cc1)C1=N[C@H](CO1)C(=O)NO

InChI 1/C12H14N2O3/c1-2-8-3-5-9(6-4-8)12-13-10(7-17-12)11(15)14-16/h3-6,10,16H,2,7H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C12H14N2O3/c1-2-8-3-5-9(6-4-8)12-13-10(7-17-12)11(15)14-16/h3-6,10,16H,2,7H2,1H3,(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:11,12,3,4,1,2,9,6,5,10,8,7,13,14,15,17,16/E:(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;s6s11;d7s10;s8;d8;s7s9;s14;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s14;s17;/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;;6.0803,2.4939,0;5.1289,2.1861,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;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;5.9264,2.9696,0;6.2342,2.0181,0;6.5561,2.6477,0;4.975,2.6619,0;5.2827,1.7104,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL110810

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110810.sdf

Formula	C₁₂H₁₄N₂O₃
MW	234.25
InChIKey	BRUGCDBLHUZURY-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
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	1.03
logP	0.7263
PSA	70.92
MR	65.3152
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.56938
PM7_Total_Energy_ev	-2919.55182
PM7_Electronic_Energy_ev	-17853.32273
PM7_Dipole_Debye	4.4147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	263.04
PM7_COSMO_Volue_cubic_ang	276.26
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.974901447019486
OPENEYE_Name	(4~{R})-2-(4-ethylphenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)CC
Canonical_SMILES	CCc1ccc(cc1)C1=N[C@H](CO1)C(=O)NO
InChI	1/C12H14N2O3/c1-2-8-3-5-9(6-4-8)12-13-10(7-17-12)11(15)14-16/h3-6,10,16H,2,7H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C12H14N2O3/c1-2-8-3-5-9(6-4-8)12-13-10(7-17-12)11(15)14-16/h3-6,10,16H,2,7H2,1H3,(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:11,12,3,4,1,2,9,6,5,10,8,7,13,14,15,17,16/E:(3,4)(5,6)/F:m/E:m/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;;s6s11;d7s10;s8;d8;s7s9;s14;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s12;s12;s14;s17;/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;;6.0803,2.4939,0;5.1289,2.1861,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;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;5.9264,2.9696,0;6.2342,2.0181,0;6.5561,2.6477,0;4.975,2.6619,0;5.2827,1.7104,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL110810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110810.sdf