CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105262_s0 (5461)

Formula C₁₁H₁₀BrFN₂O₄

MW 333.11

InChIKey HIIMPUWRTIBRHS-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 1.0741

PSA 80.15

MR 69.6922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.78818

PM7_Total_Energy_ev -3725.15486

PM7_Electronic_Energy_ev -22057.3568

PM7_Dipole_Debye 3.75096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.552

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 282.12

PM7_COSMO_Volue_cubic_ang 299.48

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 9.552

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -5.3765

PM7_Electronigativity_ev 5.3765

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 3.4614719494671298

OPENEYE_Name (4~{R})-2-(3-bromo-5-fluoro-4-methoxy-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1c(cc(c(c1F)OC)Br)C2=NC(CO2)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1cc(F)c(c(c1)Br)OC

InChI 1/C11H10BrFN2O4/c1-18-9-6(12)2-5(3-7(9)13)11-14-8(4-19-11)10(16)15-17/h2-3,8,17H,4H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H10BrFN2O4/c1-18-9-6(12)2-5(3-7(9)13)11-14-8(4-19-11)10(16)15-17/h2-3,8,17H,4H2,1H3,(H,15,16)/t8-/m1/s1

AuxInfo 1/1/N:11,2,1,9,3,6,5,10,4,8,7,19,18,12,13,14,16,17,15/F:m/rA:29cCCCCCCCCCCCNNOOOOFBrHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;;s8s9;;d7s10;s8;d8;s7s9;s13;s4s11;s5;s6;s1;s2;s9;s9;s10;s11;s11;s11;s13;s16;/rC:3.0078,.5906,0;2.4763,2.2423,0;2.2646,1.2597,0;4.1724,1.8769,0;3.9606,.8942,0;3.4313,2.5559,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;5.3387,3.1574,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1252,2.1804,0;4.701,.2219,0;3.6419,3.5335,0;2.9025,.1018,0;2.1047,2.5768,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.8502,3.2641,0;5.8272,3.0506,0;5.4454,3.6458,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL105262_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105262_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105262_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105262_s0.sdf

Formula	C₁₁H₁₀BrFN₂O₄
MW	333.11
InChIKey	HIIMPUWRTIBRHS-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	1.0741
PSA	80.15
MR	69.6922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.78818
PM7_Total_Energy_ev	-3725.15486
PM7_Electronic_Energy_ev	-22057.3568
PM7_Dipole_Debye	3.75096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.552
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	282.12
PM7_COSMO_Volue_cubic_ang	299.48
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	9.552
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-5.3765
PM7_Electronigativity_ev	5.3765
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	3.4614719494671298
OPENEYE_Name	(4~{R})-2-(3-bromo-5-fluoro-4-methoxy-phenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1c(cc(c(c1F)OC)Br)C2=NC(CO2)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1cc(F)c(c(c1)Br)OC
InChI	1/C11H10BrFN2O4/c1-18-9-6(12)2-5(3-7(9)13)11-14-8(4-19-11)10(16)15-17/h2-3,8,17H,4H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H10BrFN2O4/c1-18-9-6(12)2-5(3-7(9)13)11-14-8(4-19-11)10(16)15-17/h2-3,8,17H,4H2,1H3,(H,15,16)/t8-/m1/s1
AuxInfo	1/1/N:11,2,1,9,3,6,5,10,4,8,7,19,18,12,13,14,16,17,15/F:m/rA:29cCCCCCCCCCCCNNOOOOFBrHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;;s8s9;;d7s10;s8;d8;s7s9;s13;s4s11;s5;s6;s1;s2;s9;s9;s10;s11;s11;s11;s13;s16;/rC:3.0078,.5906,0;2.4763,2.2423,0;2.2646,1.2597,0;4.1724,1.8769,0;3.9606,.8942,0;3.4313,2.5559,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;5.3387,3.1574,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1252,2.1804,0;4.701,.2219,0;3.6419,3.5335,0;2.9025,.1018,0;2.1047,2.5768,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;4.8502,3.2641,0;5.8272,3.0506,0;5.4454,3.6458,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL105262_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105262_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105262_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105262_s0.sdf