CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01097 (1281)

Formula C₁₂H₉F₃N₂O₂

MW 270.21

InChIKey VHOGYURTWQBHIL-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.3271

PSA 55.13

MR 60.6852

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.46318

PM7_Total_Energy_ev -3954.55836

PM7_Electronic_Energy_ev -21383.36742

PM7_Dipole_Debye 3.62828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 269.65

PM7_COSMO_Volue_cubic_ang 284.72

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 3.247772486926206

OPENEYE_Name 5-methyl-~{N}-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide

SMILES c1cc(ccc1C(F)(F)F)NC(=O)c2cnoc2C

Canonical_SMILES O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F

InChI 1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)

AuxInfo 1/1/N:11,1,2,3,4,5,9,7,8,6,10,12,17,18,19,13,14,15,16/E:(2,3)(4,5)(13,14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOOFFFHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s6;s9;s7;d5;s8s10;d10;s9s13;s12;s12;s12;s1;s2;s3;s4;s5;s11;s11;s11;s14;/rC:-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;1.0015,0,0;;-1.956,-4.1555,0;-.7722,-2.5306,0;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.5448,-4.9637,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;-3.1337,-5.772,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;

Duplicates DB01097

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01097.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01097.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01097.sdf

Formula	C₁₂H₉F₃N₂O₂
MW	270.21
InChIKey	VHOGYURTWQBHIL-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.3271
PSA	55.13
MR	60.6852
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.46318
PM7_Total_Energy_ev	-3954.55836
PM7_Electronic_Energy_ev	-21383.36742
PM7_Dipole_Debye	3.62828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	269.65
PM7_COSMO_Volue_cubic_ang	284.72
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	3.247772486926206
OPENEYE_Name	5-methyl-~{N}-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxamide
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)c2cnoc2C
Canonical_SMILES	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F
InChI	1/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
AuxInfo	1/1/N:11,1,2,3,4,5,9,7,8,6,10,12,17,18,19,13,14,15,16/E:(2,3)(4,5)(13,14,15)/F:m/E:m/rA:28nCCCCCCCCCCCCNNOOFFFHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d6;s6;s9;s7;d5;s8s10;d10;s9s13;s12;s12;s12;s1;s2;s3;s4;s5;s11;s11;s11;s14;/rC:-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;1.0015,0,0;;-1.956,-4.1555,0;-.7722,-2.5306,0;-.3065,.9518,0;-.5888,-.8082,0;-1.2577,1.2604,0;-2.5448,-4.9637,0;1.3133,.9518,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;-1.7366,-5.5526,0;-3.3531,-4.3749,0;-3.1337,-5.772,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;1.2949,-.4049,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;
Duplicates	DB01097
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01097.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01097.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01097.sdf