CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194256 (107526)

Formula C₁₅H₉F₃N₂O

MW 290.25

InChIKey CRHPRQAXCYIJBH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.4224

PSA 38.92

MR 70.172

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.14462

PM7_Total_Energy_ev -4027.32777

PM7_Electronic_Energy_ev -24128.66565

PM7_Dipole_Debye 3.24829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.594

PM7_COSMO_Area_square_ang 282.93

PM7_COSMO_Volue_cubic_ang 306.89

PM7_Electron_Affinity_ev 1.594

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 7.64

PM7_Global_Hardness_ev 3.82

PM7_Global_Softness_ev 0.2617801047120419

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -0.955

PM7_Electrophilicity_ev 3.836570157068063

OPENEYE_Name 5-phenyl-2-[4-(trifluoromethyl)-3-pyridyl]oxazole

SMILES c1ccc(cc1)c2cnc(o2)c3cnccc3C(F)(F)F

Canonical_SMILES FC(c1ccncc1c1ncc(o1)c1ccccc1)(F)F

InChI 1/C15H9F3N2O/c16-15(17,18)12-6-7-19-8-11(12)14-20-9-13(21-14)10-4-2-1-3-5-10/h1-9H

InChI_3D 1S/C15H9F3N2O/c16-15(17,18)12-6-7-19-8-11(12)14-20-9-13(21-14)10-4-2-1-3-5-10/h1-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,16,17,18/E:(2,3)(4,5)(16,17,18)/rA:30nCCCCCCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;d9s10;s11;s12;s7d8;s9d14;s13s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:4.6905,-4.3332,0;3.6956,-4.2319,0;5.2804,-3.5258,0;3.2865,-3.3137,0;4.8714,-2.6076,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9678,-.7188,0;3.8723,-2.4969,0;.8675,.4975,0;;3.4653,-1.5834,0;2.3818,-.3797,0;0,-1,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;1,-1,0;-1,-1,0;0,-2,0;4.894,-4.79,0;3.4024,-4.6369,0;5.7776,-3.5786,0;2.7891,-3.263,0;5.1663,-2.2039,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4651,-.6672,0;

Duplicates ChEBI194256

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194256.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194256.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194256.sdf

Formula	C₁₅H₉F₃N₂O
MW	290.25
InChIKey	CRHPRQAXCYIJBH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.4224
PSA	38.92
MR	70.172
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.14462
PM7_Total_Energy_ev	-4027.32777
PM7_Electronic_Energy_ev	-24128.66565
PM7_Dipole_Debye	3.24829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.594
PM7_COSMO_Area_square_ang	282.93
PM7_COSMO_Volue_cubic_ang	306.89
PM7_Electron_Affinity_ev	1.594
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	7.64
PM7_Global_Hardness_ev	3.82
PM7_Global_Softness_ev	0.2617801047120419
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-0.955
PM7_Electrophilicity_ev	3.836570157068063
OPENEYE_Name	5-phenyl-2-[4-(trifluoromethyl)-3-pyridyl]oxazole
SMILES	c1ccc(cc1)c2cnc(o2)c3cnccc3C(F)(F)F
Canonical_SMILES	FC(c1ccncc1c1ncc(o1)c1ccccc1)(F)F
InChI	1/C15H9F3N2O/c16-15(17,18)12-6-7-19-8-11(12)14-20-9-13(21-14)10-4-2-1-3-5-10/h1-9H
InChI_3D	1S/C15H9F3N2O/c16-15(17,18)12-6-7-19-8-11(12)14-20-9-13(21-14)10-4-2-1-3-5-10/h1-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,19,20,21,16,17,18/E:(2,3)(4,5)(16,17,18)/rA:30nCCCCCCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s8;s6d11;d9s10;s11;s12;s7d8;s9d14;s13s14;s15;s15;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:4.6905,-4.3332,0;3.6956,-4.2319,0;5.2804,-3.5258,0;3.2865,-3.3137,0;4.8714,-2.6076,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9678,-.7188,0;3.8723,-2.4969,0;.8675,.4975,0;;3.4653,-1.5834,0;2.3818,-.3797,0;0,-1,0;0,2.0104,0;3.2978,.0255,0;2.4863,-1.3787,0;1,-1,0;-1,-1,0;0,-2,0;4.894,-4.79,0;3.4024,-4.6369,0;5.7776,-3.5786,0;2.7891,-3.263,0;5.1663,-2.2039,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4651,-.6672,0;
Duplicates	ChEBI194256
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194256.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194256.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194256.sdf