CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194878 (108066)

Formula C₁₂H₁₁F₃N₂O

MW 256.23

InChIKey HLMRFDCLSUXVQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.5982

PSA 38.05

MR 60.0548

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.17635

PM7_Total_Energy_ev -3686.2962

PM7_Electronic_Energy_ev -20964.87679

PM7_Dipole_Debye 6.74844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 260.54

PM7_COSMO_Volue_cubic_ang 283.2

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.397

PM7_Global_Hardness_ev 4.6985

PM7_Global_Softness_ev 0.21283388315419816

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.174625

PM7_Electrophilicity_ev 2.9538248643183995

OPENEYE_Name [2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol

SMILES c1ccc(c(c1)c2cc(nn2C)C(F)(F)F)CO

Canonical_SMILES OCc1ccccc1c1cc(nn1C)C(F)(F)F

InChI 1/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3

InChI_3D 1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3

AuxInfo 1/0/N:10,2,1,4,3,5,11,7,6,8,9,12,16,17,18,13,14,15/E:(13,14,15)/rA:29nCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s7;s9;d9;s8s10s13;s11;s12;s12;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s15;/rC:3.1747,-1.5126,0;2.7722,-2.4281,0;2.5878,-.7029,0;1.7727,-2.5349,0;;1.5883,-.8097,0;1.1757,-1.7263,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;.1813,-1.8325,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-.813,-1.9388,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;3.6719,-1.4595,0;3.0674,-2.8317,0;2.7911,-.2461,0;1.5715,-2.9926,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.2345,-2.3297,0;.1282,-1.3354,0;-1.0156,-2.3959,0;

Duplicates ChEBI194878

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194878.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194878.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194878.sdf

Formula	C₁₂H₁₁F₃N₂O
MW	256.23
InChIKey	HLMRFDCLSUXVQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.5982
PSA	38.05
MR	60.0548
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.17635
PM7_Total_Energy_ev	-3686.2962
PM7_Electronic_Energy_ev	-20964.87679
PM7_Dipole_Debye	6.74844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	260.54
PM7_COSMO_Volue_cubic_ang	283.2
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.397
PM7_Global_Hardness_ev	4.6985
PM7_Global_Softness_ev	0.21283388315419816
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.174625
PM7_Electrophilicity_ev	2.9538248643183995
OPENEYE_Name	[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
SMILES	c1ccc(c(c1)c2cc(nn2C)C(F)(F)F)CO
Canonical_SMILES	OCc1ccccc1c1cc(nn1C)C(F)(F)F
InChI	1/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3
InChI_3D	1S/C12H11F3N2O/c1-17-10(6-11(16-17)12(13,14)15)9-5-3-2-4-8(9)7-18/h2-6,18H,7H2,1H3
AuxInfo	1/0/N:10,2,1,4,3,5,11,7,6,8,9,12,16,17,18,13,14,15/E:(13,14,15)/rA:29nCCCCCCCCCCCCNNOFFFHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5s6;s5;;s7;s9;d9;s8s10s13;s11;s12;s12;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s15;/rC:3.1747,-1.5126,0;2.7722,-2.4281,0;2.5878,-.7029,0;1.7727,-2.5349,0;;1.5883,-.8097,0;1.1757,-1.7263,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;.1813,-1.8325,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-.813,-1.9388,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;3.6719,-1.4595,0;3.0674,-2.8317,0;2.7911,-.2461,0;1.5715,-2.9926,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.2345,-2.3297,0;.1282,-1.3354,0;-1.0156,-2.3959,0;
Duplicates	ChEBI194878
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194878.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194878.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194878.sdf