CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195129 (108325)

Formula C₈H₈F₃NO₂

MW 207.16

InChIKey LDURNZFWQFUAPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 4

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 1.14

logP 1.4715

PSA 42.35

MR 41.6998

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.61727

PM7_Total_Energy_ev -3264.38425

PM7_Electronic_Energy_ev -15189.42386

PM7_Dipole_Debye 3.56942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 215.67

PM7_COSMO_Volue_cubic_ang 214.07

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 3.457274496001802

OPENEYE_Name 2-[[4-(trifluoromethyl)-2-pyridyl]oxy]ethanol

SMILES c1cnc(cc1C(F)(F)F)OCCO

Canonical_SMILES OCCOc1nccc(c1)C(F)(F)F

InChI 1/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2

InChI_3D 1S/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2

AuxInfo 1/0/N:1,3,6,7,2,4,5,8,12,13,14,9,10,11/E:(9,10,11)/rA:22nCCCCCCCCNOOFFFHHHHHHHH/rB:;d1;s1d2;s2;;s6;s4;s3d5;s6;s5s7;s8;s8;s8;s1;s2;s3;s6;s6;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.7409,4.0001,0;1.7379,3.0001,0;0,-1,0;0,2.0104,0;1.7438,5.0001,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2409,4.0016,0;2.2409,3.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.3116,5.2514,0;

Duplicates ChEBI195129

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195129.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195129.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195129.sdf

Formula	C₈H₈F₃NO₂
MW	207.16
InChIKey	LDURNZFWQFUAPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	4
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	1.14
logP	1.4715
PSA	42.35
MR	41.6998
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.61727
PM7_Total_Energy_ev	-3264.38425
PM7_Electronic_Energy_ev	-15189.42386
PM7_Dipole_Debye	3.56942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	215.67
PM7_COSMO_Volue_cubic_ang	214.07
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	3.457274496001802
OPENEYE_Name	2-[[4-(trifluoromethyl)-2-pyridyl]oxy]ethanol
SMILES	c1cnc(cc1C(F)(F)F)OCCO
Canonical_SMILES	OCCOc1nccc(c1)C(F)(F)F
InChI	1/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2
InChI_3D	1S/C8H8F3NO2/c9-8(10,11)6-1-2-12-7(5-6)14-4-3-13/h1-2,5,13H,3-4H2
AuxInfo	1/0/N:1,3,6,7,2,4,5,8,12,13,14,9,10,11/E:(9,10,11)/rA:22nCCCCCCCCNOOFFFHHHHHHHH/rB:;d1;s1d2;s2;;s6;s4;s3d5;s6;s5s7;s8;s8;s8;s1;s2;s3;s6;s6;s7;s7;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;1.7409,4.0001,0;1.7379,3.0001,0;0,-1,0;0,2.0104,0;1.7438,5.0001,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2409,4.0016,0;2.2409,3.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.3116,5.2514,0;
Duplicates	ChEBI195129
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195129.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195129.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195129.sdf