CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104671_s0 (4854)

Formula C₁₁H₈ClF₃N₂O₄

MW 324.65

InChIKey RLAKMLLTALVONP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 21

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 2.39

logP 1.7159

PSA 80.15

MR 67.2352

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.54508

PM7_Total_Energy_ev -4675.13821

PM7_Electronic_Energy_ev -26856.25765

PM7_Dipole_Debye 2.48874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.66

PM7_LUMO_Energy_ev -1.685

PM7_COSMO_Area_square_ang 289.16

PM7_COSMO_Volue_cubic_ang 312.57

PM7_Electron_Affinity_ev 1.685

PM7_Ionization_Energy_ev 9.66

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.6725

PM7_Electronigativity_ev 5.6725

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 4.034765673981191

OPENEYE_Name (4~{R})-2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(c(cc1C2=NC(CO2)C(=O)NO)Cl)OC(F)(F)F

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)Cl)OC(F)(F)F

InChI 1/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/f/h17H

InChI_3D 1S/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,9,4,6,10,5,8,7,11,21,18,19,20,12,13,14,16,15,17/E:(13,14,15)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOOOFFFClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8s9;;d7s10;s8;d8;s7s9;s13;s5s11;s11;s11;s11;s6;s1;s2;s3;s9;s9;s10;s13;s16;/rC:2.4752,2.2373,0;3.4253,2.5492,0;3.0117,.5871,0;2.2646,1.2597,0;4.1724,1.8766,0;3.9694,.8922,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;6.04,3.4013,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.8351,2.4225,0;5.0612,3.6062,0;7.0188,3.1964,0;6.2449,4.3801,0;4.7126,.2232,0;2.1036,2.5718,0;3.5285,3.0384,0;2.9063,.0984,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL104671_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104671_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104671_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104671_s0.sdf

Formula	C₁₁H₈ClF₃N₂O₄
MW	324.65
InChIKey	RLAKMLLTALVONP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	21
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	2.39
logP	1.7159
PSA	80.15
MR	67.2352
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.54508
PM7_Total_Energy_ev	-4675.13821
PM7_Electronic_Energy_ev	-26856.25765
PM7_Dipole_Debye	2.48874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.66
PM7_LUMO_Energy_ev	-1.685
PM7_COSMO_Area_square_ang	289.16
PM7_COSMO_Volue_cubic_ang	312.57
PM7_Electron_Affinity_ev	1.685
PM7_Ionization_Energy_ev	9.66
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.6725
PM7_Electronigativity_ev	5.6725
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	4.034765673981191
OPENEYE_Name	(4~{R})-2-[3-chloro-4-(trifluoromethoxy)phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(cc1C2=NC(CO2)C(=O)NO)Cl)OC(F)(F)F
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)Cl)OC(F)(F)F
InChI	1/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/f/h17H
InChI_3D	1S/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,9,4,6,10,5,8,7,11,21,18,19,20,12,13,14,16,15,17/E:(13,14,15)/F:m/E:m/rA:29cCCCCCCCCCCCNNOOOOFFFClHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8s9;;d7s10;s8;d8;s7s9;s13;s5s11;s11;s11;s11;s6;s1;s2;s3;s9;s9;s10;s13;s16;/rC:2.4752,2.2373,0;3.4253,2.5492,0;3.0117,.5871,0;2.2646,1.2597,0;4.1724,1.8766,0;3.9694,.8922,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;6.04,3.4013,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.8351,2.4225,0;5.0612,3.6062,0;7.0188,3.1964,0;6.2449,4.3801,0;4.7126,.2232,0;2.1036,2.5718,0;3.5285,3.0384,0;2.9063,.0984,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL104671_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104671_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104671_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104671_s0.sdf