CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190581_s0 (104522)

Formula C₁₀H₉F₃N₂O

MW 230.19

InChIKey WNDVRVOHAVKFIS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 1.3993

PSA 44.62

MR 58.8335

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.20644

PM7_Total_Energy_ev -3413.64854

PM7_Electronic_Energy_ev -18021.63112

PM7_Dipole_Debye 3.20717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 228.73

PM7_COSMO_Volue_cubic_ang 244.22

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 3.084480378416258

OPENEYE_Name (5~{R})-3-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

SMILES c1ccc(cc1)C2=NNC(C2)(C(F)(F)F)O

Canonical_SMILES FC([C@@]1(O)NN=C(C1)c1ccccc1)(F)F

InChI 1/C10H9F3N2O/c11-10(12,13)9(16)6-8(14-15-9)7-4-2-1-3-5-7/h1-5,15-16H,6H2

InChI_3D 1S/C10H9F3N2O/c11-10(12,13)9(16)6-8(14-15-9)7-4-2-1-3-5-7/h1-5,15-16H,6H2/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,9,10,14,15,16,11,12,13/E:(2,3)(4,5)(11,12,13)/rA:25cCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;d7;s9s11;s9;s10;s10;s10;s1;s2;s3;s4;s5;s8;s8;s12;s13;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-1.9056,.241,0;1.3133,.9518,0;.5008,1.5426,0;-.8077,1.8171,0;-1.4994,-.6728,0;-2.3118,1.1548,0;-2.8194,-.1652,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;.0518,-.4973,0;-.4893,-.1031,0;.5,2.0426,0;-.5583,2.2505,0;

Duplicates ChEBI190581_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190581_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190581_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190581_s0.sdf

Formula	C₁₀H₉F₃N₂O
MW	230.19
InChIKey	WNDVRVOHAVKFIS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	1.3993
PSA	44.62
MR	58.8335
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.20644
PM7_Total_Energy_ev	-3413.64854
PM7_Electronic_Energy_ev	-18021.63112
PM7_Dipole_Debye	3.20717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	228.73
PM7_COSMO_Volue_cubic_ang	244.22
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	3.084480378416258
OPENEYE_Name	(5~{R})-3-phenyl-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol
SMILES	c1ccc(cc1)C2=NNC(C2)(C(F)(F)F)O
Canonical_SMILES	FC([C@@]1(O)NN=C(C1)c1ccccc1)(F)F
InChI	1/C10H9F3N2O/c11-10(12,13)9(16)6-8(14-15-9)7-4-2-1-3-5-7/h1-5,15-16H,6H2
InChI_3D	1S/C10H9F3N2O/c11-10(12,13)9(16)6-8(14-15-9)7-4-2-1-3-5-7/h1-5,15-16H,6H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,9,10,14,15,16,11,12,13/E:(2,3)(4,5)(11,12,13)/rA:25cCCCCCCCCCCNNOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s9;d7;s9s11;s9;s10;s10;s10;s1;s2;s3;s4;s5;s8;s8;s12;s13;/rC:2.768,-2.4376,0;1.7737,-2.5438,0;3.1785,-1.5257,0;1.1838,-1.7299,0;2.5887,-.7118,0;1.5883,-.8097,0;1.0015,0,0;;-.3065,.9518,0;-1.9056,.241,0;1.3133,.9518,0;.5008,1.5426,0;-.8077,1.8171,0;-1.4994,-.6728,0;-2.3118,1.1548,0;-2.8194,-.1652,0;3.0614,-2.8425,0;1.5704,-3.0006,0;3.6759,-1.4748,0;.6866,-1.783,0;2.7939,-.2558,0;.0518,-.4973,0;-.4893,-.1031,0;.5,2.0426,0;-.5583,2.2505,0;
Duplicates	ChEBI190581_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190581_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190581_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190581_s0.sdf