CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106647_s0 (7031)

Formula C₁₀H₉BrN₂O₃

MW 285.1

InChIKey UWNPCBMUACWJFQ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

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 1.17

logP 0.9264

PSA 70.92

MR 63.2422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.67682

PM7_Total_Energy_ev -2828.37011

PM7_Electronic_Energy_ev -16083.93795

PM7_Dipole_Debye 2.39194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.549

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 250.47

PM7_COSMO_Volue_cubic_ang 260.98

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.549

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 3.466080097087379

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

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

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

InChI 1/C10H9BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,8,7,16,11,12,13,15,14/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCCNNOOOBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7s10;s8;d8;s7s9;s12;s6;s1;s2;s3;s4;s9;s9;s10;s12;s15;/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;1.1205,-2.3968,0;5.1289,2.1861,0;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;1.5771,-2.6005,0;

Duplicates CHEMBL106647_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106647_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106647_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106647_s0.sdf

Formula	C₁₀H₉BrN₂O₃
MW	285.1
InChIKey	UWNPCBMUACWJFQ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
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	1.17
logP	0.9264
PSA	70.92
MR	63.2422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.67682
PM7_Total_Energy_ev	-2828.37011
PM7_Electronic_Energy_ev	-16083.93795
PM7_Dipole_Debye	2.39194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.549
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	250.47
PM7_COSMO_Volue_cubic_ang	260.98
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.549
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	3.466080097087379
OPENEYE_Name	(4~{R})-2-(4-bromophenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(ccc1C2=NC(CO2)C(=O)NO)Br
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)Br
InChI	1/C10H9BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,8,7,16,11,12,13,15,14/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCCNNOOOBrHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8s9;d7s10;s8;d8;s7s9;s12;s6;s1;s2;s3;s4;s9;s9;s10;s12;s15;/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;1.1205,-2.3968,0;5.1289,2.1861,0;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;1.5771,-2.6005,0;
Duplicates	CHEMBL106647_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106647_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106647_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106647_s0.sdf