CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110452 (11300)

Formula C₁₁H₁₂N₂O₃

MW 220.23

InChIKey UIMCSVJPYQSINY-UHFFFAOYNA-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 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 0.1152

PSA 62.13

MR 60.4435

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.13814

PM7_Total_Energy_ev -2769.04907

PM7_Electronic_Energy_ev -16442.89988

PM7_Dipole_Debye 3.49869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 244.51

PM7_COSMO_Volue_cubic_ang 255.97

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 9.081

PM7_Global_Hardness_ev 4.5405

PM7_Global_Softness_ev 0.22024006166721727

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.135125

PM7_Electrophilicity_ev 2.7392529732408324

OPENEYE_Name (4~{R})-~{N}-hydroxy-~{N}-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxamide

SMILES c1ccc(cc1)C2=NC(CO2)C(=O)N(C)O

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

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

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

AuxInfo 1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,14,16,15/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;;d7s10;s8s11;d8;s7s9;s13;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;s16;/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;;1.1205,-2.3968,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.8264,-.8151,0;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;1.6178,-2.3449,0;.6232,-2.4486,0;1.1723,-2.8941,0;2.283,-1.0189,0;

Duplicates CHEMBL110452

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110452.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110452.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110452.sdf

Formula	C₁₁H₁₂N₂O₃
MW	220.23
InChIKey	UIMCSVJPYQSINY-UHFFFAOYNA-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	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	0.1152
PSA	62.13
MR	60.4435
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.13814
PM7_Total_Energy_ev	-2769.04907
PM7_Electronic_Energy_ev	-16442.89988
PM7_Dipole_Debye	3.49869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	244.51
PM7_COSMO_Volue_cubic_ang	255.97
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	9.081
PM7_Global_Hardness_ev	4.5405
PM7_Global_Softness_ev	0.22024006166721727
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.135125
PM7_Electrophilicity_ev	2.7392529732408324
OPENEYE_Name	(4~{R})-~{N}-hydroxy-~{N}-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxamide
SMILES	c1ccc(cc1)C2=NC(CO2)C(=O)N(C)O
Canonical_SMILES	CN(C(=O)[C@H]1COC(=N1)c1ccccc1)O
InChI	1/C11H12N2O3/c1-13(15)11(14)9-7-16-10(12-9)8-5-3-2-4-6-8/h2-6,9,15H,7H2,1H3
InChI_3D	1S/C11H12N2O3/c1-13(15)11(14)9-7-16-10(12-9)8-5-3-2-4-6-8/h2-6,9,15H,7H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,14,16,15/E:(3,4)(5,6)/rA:28cCCCCCCCCCCCNNOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;;d7s10;s8s11;d8;s7s9;s13;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;s16;/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;;1.1205,-2.3968,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.8264,-.8151,0;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;1.6178,-2.3449,0;.6232,-2.4486,0;1.1723,-2.8941,0;2.283,-1.0189,0;
Duplicates	CHEMBL110452
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110452.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110452.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110452.sdf