CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110117_s0 (10909)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey DZKZMBWRGOXZMS-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

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 0.67

logP 0.4723

PSA 70.92

MR 60.5082

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.82424

PM7_Total_Energy_ev -2769.54705

PM7_Electronic_Energy_ev -16601.29254

PM7_Dipole_Debye 3.6818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 240.39

PM7_COSMO_Volue_cubic_ang 252.42

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.9541132767713827

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

SMILES c1ccc(c(c1)C2=NC(CO2)C(=O)NO)C

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccccc1C

InChI 1/C11H12N2O3/c1-7-4-2-3-5-8(7)11-12-9(6-16-11)10(14)13-15/h2-5,9,15H,6H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C11H12N2O3/c1-7-4-2-3-5-8(7)11-12-9(6-16-11)10(14)13-15/h2-5,9,15H,6H2,1H3,(H,13,14)/t9-/m1/s1

AuxInfo 1/1/N:11,2,1,4,3,9,6,5,10,8,7,12,13,14,16,15/F:m/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6;d7s10;s8;d8;s7s9;s13;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s13;s16;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;2.8023,-.3946,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.2916,-.4978,0;2.3131,-.2914,0;2.6992,-.8838,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL110117_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110117_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110117_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110117_s0.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	DZKZMBWRGOXZMS-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
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	0.67
logP	0.4723
PSA	70.92
MR	60.5082
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.82424
PM7_Total_Energy_ev	-2769.54705
PM7_Electronic_Energy_ev	-16601.29254
PM7_Dipole_Debye	3.6818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	240.39
PM7_COSMO_Volue_cubic_ang	252.42
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.9541132767713827
OPENEYE_Name	(4~{R})-2-(o-tolyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1ccc(c(c1)C2=NC(CO2)C(=O)NO)C
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccccc1C
InChI	1/C11H12N2O3/c1-7-4-2-3-5-8(7)11-12-9(6-16-11)10(14)13-15/h2-5,9,15H,6H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C11H12N2O3/c1-7-4-2-3-5-8(7)11-12-9(6-16-11)10(14)13-15/h2-5,9,15H,6H2,1H3,(H,13,14)/t9-/m1/s1
AuxInfo	1/1/N:11,2,1,4,3,9,6,5,10,8,7,12,13,14,16,15/F:m/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;s6;d7s10;s8;d8;s7s9;s13;s1;s2;s3;s4;s9;s9;s10;s11;s11;s11;s13;s16;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;3.0087,.5839,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;2.8023,-.3946,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;4.3353,.5688,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.2916,-.4978,0;2.3131,-.2914,0;2.6992,-.8838,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL110117_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110117_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110117_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110117_s0.sdf