CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108154_s0 (8719)

Formula C₁₄H₁₁F₄NO₂

MW 301.25

InChIKey OFYWIXLPRJFUNW-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.9428

PSA 38.33

MR 70.2447

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.30262

PM7_Total_Energy_ev -4507.07279

PM7_Electronic_Energy_ev -28027.03063

PM7_Dipole_Debye 5.58854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 282.31

PM7_COSMO_Volue_cubic_ang 319.2

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 3.2533314564993714

OPENEYE_Name (4~{R})-5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES C(#CC(C)C)C1(c2c(cccc2F)NC(=O)O1)C(F)(F)F

Canonical_SMILES CC(C#C[C@]1(OC(=O)Nc2c1c(F)ccc2)C(F)(F)F)C

InChI 1/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20)/t13-/m1/s1

AuxInfo 1/1/N:11,12,3,5,4,2,1,13,8,7,6,9,10,14,18,19,20,21,15,16,17/E:(1,2)(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1s6;;;s2s11s12;s10;s7s9;d9;s9s10;s8;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;0,-1.0056,0;.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0056,0;.8679,.5079,0;3.4748,-1.0033,0;2.6012,.5067,0;1.4276,3.4431,0;.0183,3.561,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4326,-1.2562,0;.8677,-2.0033,0;-.4337,.2487,0;1.7505,3.0613,0;1.1047,3.8249,0;1.8094,3.766,0;.4001,3.8838,0;-.3046,3.9428,0;-.3635,3.2381,0;.2822,2.4745,0;2.6038,-2.0045,0;

Duplicates CHEMBL108154_s0;CHEMBL439959

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108154_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108154_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108154_s0.sdf

Formula	C₁₄H₁₁F₄NO₂
MW	301.25
InChIKey	OFYWIXLPRJFUNW-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.9428
PSA	38.33
MR	70.2447
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.30262
PM7_Total_Energy_ev	-4507.07279
PM7_Electronic_Energy_ev	-28027.03063
PM7_Dipole_Debye	5.58854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	282.31
PM7_COSMO_Volue_cubic_ang	319.2
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	3.2533314564993714
OPENEYE_Name	(4~{R})-5-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	C(#CC(C)C)C1(c2c(cccc2F)NC(=O)O1)C(F)(F)F
Canonical_SMILES	CC(C#C[C@]1(OC(=O)Nc2c1c(F)ccc2)C(F)(F)F)C
InChI	1/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C14H11F4NO2/c1-8(2)6-7-13(14(16,17)18)11-9(15)4-3-5-10(11)19-12(20)21-13/h3-5,8H,1-2H3,(H,19,20)/t13-/m1/s1
AuxInfo	1/1/N:11,12,3,5,4,2,1,13,8,7,6,9,10,14,18,19,20,21,15,16,17/E:(1,2)(16,17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCCCNOOFFFFHHHHHHHHHHH/rB:t1;;d3;s3;;s4d6;d5s6;;s1s6;;;s2s11s12;s10;s7s9;d9;s9s10;s8;s14;s14;s14;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s15;/rC:1.9555,1.2703,0;1.3097,2.0338,0;0,-1.0056,0;.8679,-1.5033,0;;1.7358,0,0;1.7371,-1.0056,0;.8679,.5079,0;3.4748,-1.0033,0;2.6012,.5067,0;1.4276,3.4431,0;.0183,3.561,0;.664,2.7974,0;3.7239,1.8491,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.8679,1.5079,0;2.9569,2.4906,0;4.491,1.2075,0;4.3655,2.6161,0;-.4326,-1.2562,0;.8677,-2.0033,0;-.4337,.2487,0;1.7505,3.0613,0;1.1047,3.8249,0;1.8094,3.766,0;.4001,3.8838,0;-.3046,3.9428,0;-.3635,3.2381,0;.2822,2.4745,0;2.6038,-2.0045,0;
Duplicates	CHEMBL108154_s0;CHEMBL439959
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108154_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108154_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108154_s0.sdf