CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107950_s0 (8511)

Formula C₁₈H₁₄F₄N₂O₄

MW 398.32

InChIKey ZPUWKFVFBNTWDC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

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 2.96

logP 2.9008

PSA 80.15

MR 91.4812

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.56784

PM7_Total_Energy_ev -5814.17023

PM7_Electronic_Energy_ev -37780.32777

PM7_Dipole_Debye 6.83617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 381.83

PM7_COSMO_Volue_cubic_ang 415.15

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 3.329747397065783

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

SMILES c1cc(cc(c1)C(F)(F)F)COc2ccc(cc2F)C3=NC(CO3)C(=O)NO

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)F)OCc1cccc(c1)C(F)(F)F

InChI 1/C18H14F4N2O4/c19-13-7-11(17-23-14(9-28-17)16(25)24-26)4-5-15(13)27-8-10-2-1-3-12(6-10)18(20,21)22/h1-7,14,26H,8-9H2,(H,24,25)/f/h24H

InChI_3D 1S/C18H14F4N2O4/c19-13-7-11(17-23-14(9-28-17)16(25)24-26)4-5-15(13)27-8-10-2-1-3-12(6-10)18(20,21)22/h1-7,14,26H,8-9H2,(H,24,25)/t14-/m1/s1

AuxInfo 1/1/N:1,3,4,2,5,7,6,17,15,9,8,10,12,16,11,14,13,18,25,26,27,28,19,20,21,23,24,22/E:(20,21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOFFFFHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;s5;s6d11;s8;;;s14s15;s9;s10;d13s16;s14;d14;s13s15;s20;s11s17;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s20;s23;/rC:4.9887,5.7938,0;2.4752,2.2373,0;4.7881,4.8141,0;5.9433,6.1087,0;3.4253,2.5492,0;3.0117,.5871,0;6.4869,4.4611,0;2.2646,1.2597,0;5.5324,4.1461,0;6.6973,5.444,0;4.1724,1.8766,0;3.9694,.8922,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;5.3274,3.1674,0;7.6469,5.7573,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1225,2.1886,0;4.7126,.2232,0;7.3336,6.7069,0;7.9602,4.8076,0;8.5966,6.0706,0;4.6152,6.1261,0;2.1036,2.5718,0;4.3133,4.6574,0;6.0436,6.5986,0;3.5285,3.0384,0;2.9063,.0984,0;6.859,4.1271,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.8168,3.0649,0;4.8381,3.2698,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL107950_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107950_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107950_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107950_s0.sdf

Formula	C₁₈H₁₄F₄N₂O₄
MW	398.32
InChIKey	ZPUWKFVFBNTWDC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
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	2.96
logP	2.9008
PSA	80.15
MR	91.4812
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.56784
PM7_Total_Energy_ev	-5814.17023
PM7_Electronic_Energy_ev	-37780.32777
PM7_Dipole_Debye	6.83617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	381.83
PM7_COSMO_Volue_cubic_ang	415.15
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	3.329747397065783
OPENEYE_Name	(4~{R})-2-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(cc(c1)C(F)(F)F)COc2ccc(cc2F)C3=NC(CO3)C(=O)NO
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccc(c(c1)F)OCc1cccc(c1)C(F)(F)F
InChI	1/C18H14F4N2O4/c19-13-7-11(17-23-14(9-28-17)16(25)24-26)4-5-15(13)27-8-10-2-1-3-12(6-10)18(20,21)22/h1-7,14,26H,8-9H2,(H,24,25)/f/h24H
InChI_3D	1S/C18H14F4N2O4/c19-13-7-11(17-23-14(9-28-17)16(25)24-26)4-5-15(13)27-8-10-2-1-3-12(6-10)18(20,21)22/h1-7,14,26H,8-9H2,(H,24,25)/t14-/m1/s1
AuxInfo	1/1/N:1,3,4,2,5,7,6,17,15,9,8,10,12,16,11,14,13,18,25,26,27,28,19,20,21,23,24,22/E:(20,21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOFFFFHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;s2d6;s3d7;d4s7;s5;s6d11;s8;;;s14s15;s9;s10;d13s16;s14;d14;s13s15;s20;s11s17;s12;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s20;s23;/rC:4.9887,5.7938,0;2.4752,2.2373,0;4.7881,4.8141,0;5.9433,6.1087,0;3.4253,2.5492,0;3.0117,.5871,0;6.4869,4.4611,0;2.2646,1.2597,0;5.5324,4.1461,0;6.6973,5.444,0;4.1724,1.8766,0;3.9694,.8922,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;5.3274,3.1674,0;7.6469,5.7573,0;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;5.1225,2.1886,0;4.7126,.2232,0;7.3336,6.7069,0;7.9602,4.8076,0;8.5966,6.0706,0;4.6152,6.1261,0;2.1036,2.5718,0;4.3133,4.6574,0;6.0436,6.5986,0;3.5285,3.0384,0;2.9063,.0984,0;6.859,4.1271,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;5.8168,3.0649,0;4.8381,3.2698,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL107950_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107950_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107950_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107950_s0.sdf