CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111802 (12893)

Formula C₁₄H₈F₃NO₂

MW 279.22

InChIKey VXQXLIQHPNDAOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.0843

PSA 29.54

MR 69.094

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.74184

PM7_Total_Energy_ev -4000.47506

PM7_Electronic_Energy_ev -24068.58183

PM7_Dipole_Debye 2.40836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 256.27

PM7_COSMO_Volue_cubic_ang 286.04

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 3.0367448241539483

OPENEYE_Name 2,2,2-trifluoro-1-phenoxazin-10-yl-ethanone

SMILES c1ccc2c(c1)N(c3ccccc3O2)C(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)N1c2ccccc2Oc2c1cccc2

InChI 1/C14H8F3NO2/c15-14(16,17)13(19)18-9-5-1-3-7-11(9)20-12-8-4-2-6-10(12)18/h1-8H

InChI_3D 1S/C14H8F3NO2/c15-14(16,17)13(19)18-9-5-1-3-7-11(9)20-12-8-4-2-6-10(12)18/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16,17)/rA:28nCCCCCCCCCCCCCCNOOFFFHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;d13;s11s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;3.4612,2.759,0;2.6012,.5067,0;1.7292,2.7544,0;2.6038,-1.5046,0;2.9589,3.6237,0;3.9635,1.8943,0;4.3259,3.2613,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;

Duplicates CHEMBL111802

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111802.sdf

Formula	C₁₄H₈F₃NO₂
MW	279.22
InChIKey	VXQXLIQHPNDAOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.0843
PSA	29.54
MR	69.094
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.74184
PM7_Total_Energy_ev	-4000.47506
PM7_Electronic_Energy_ev	-24068.58183
PM7_Dipole_Debye	2.40836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	256.27
PM7_COSMO_Volue_cubic_ang	286.04
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	3.0367448241539483
OPENEYE_Name	2,2,2-trifluoro-1-phenoxazin-10-yl-ethanone
SMILES	c1ccc2c(c1)N(c3ccccc3O2)C(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)N1c2ccccc2Oc2c1cccc2
InChI	1/C14H8F3NO2/c15-14(16,17)13(19)18-9-5-1-3-7-11(9)20-12-8-4-2-6-10(12)18/h1-8H
InChI_3D	1S/C14H8F3NO2/c15-14(16,17)13(19)18-9-5-1-3-7-11(9)20-12-8-4-2-6-10(12)18/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,18,19,20,15,16,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16,17)/rA:28nCCCCCCCCCCCCCCNOOFFFHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;s9s10s13;d13;s11s12;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5965,2.2567,0;3.4612,2.759,0;2.6012,.5067,0;1.7292,2.7544,0;2.6038,-1.5046,0;2.9589,3.6237,0;3.9635,1.8943,0;4.3259,3.2613,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;
Duplicates	CHEMBL111802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111802.sdf