CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195130 (108326)

Formula C₉H₃F₃N₂O

MW 212.14

InChIKey SIJNPBWOOSQUOS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

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 2.9

logP 2.32856

PSA 56.81

MR 42.555

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.89033

PM7_Total_Energy_ev -3209.52587

PM7_Electronic_Energy_ev -14897.73012

PM7_Dipole_Debye 1.37332

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.701

PM7_LUMO_Energy_ev -1.964

PM7_COSMO_Area_square_ang 216.44

PM7_COSMO_Volue_cubic_ang 218.81

PM7_Electron_Affinity_ev 1.964

PM7_Ionization_Energy_ev 10.701

PM7_Energy_Gap_ev 8.737

PM7_Global_Hardness_ev 4.3685

PM7_Global_Softness_ev 0.22891152569531875

PM7_Chemical_Potential_ev -6.3325

PM7_Electronigativity_ev 6.3325

PM7_Back_Donation_Energy_ev -1.092125

PM7_Electrophilicity_ev 4.589739756209225

OPENEYE_Name 2-(trifluoromethoxy)terephthalonitrile

SMILES C(#N)c1ccc(c(c1)OC(F)(F)F)C#N

Canonical_SMILES N#Cc1ccc(c(c1)OC(F)(F)F)C#N

InChI 1/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H

InChI_3D 1S/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H

AuxInfo 1/0/N:3,4,5,1,2,6,7,8,9,13,14,15,10,11,12/E:(10,11,12)/rA:18nCCCCCCCCCNNOFFFHHH/rB:;;d3;;s1s3d5;s2s4;s5d7;;t1;t2;s8s9;s9;s9;s9;s3;s4;s5;/rC:1.7328,-.0038,0;-1.735,2.0001,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;2.5981,-.505,0;-2.6025,2.4976,0;0,3.7604,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;

Duplicates ChEBI195130

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195130.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195130.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195130.sdf

Formula	C₉H₃F₃N₂O
MW	212.14
InChIKey	SIJNPBWOOSQUOS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
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	2.9
logP	2.32856
PSA	56.81
MR	42.555
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.89033
PM7_Total_Energy_ev	-3209.52587
PM7_Electronic_Energy_ev	-14897.73012
PM7_Dipole_Debye	1.37332
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.701
PM7_LUMO_Energy_ev	-1.964
PM7_COSMO_Area_square_ang	216.44
PM7_COSMO_Volue_cubic_ang	218.81
PM7_Electron_Affinity_ev	1.964
PM7_Ionization_Energy_ev	10.701
PM7_Energy_Gap_ev	8.737
PM7_Global_Hardness_ev	4.3685
PM7_Global_Softness_ev	0.22891152569531875
PM7_Chemical_Potential_ev	-6.3325
PM7_Electronigativity_ev	6.3325
PM7_Back_Donation_Energy_ev	-1.092125
PM7_Electrophilicity_ev	4.589739756209225
OPENEYE_Name	2-(trifluoromethoxy)terephthalonitrile
SMILES	C(#N)c1ccc(c(c1)OC(F)(F)F)C#N
Canonical_SMILES	N#Cc1ccc(c(c1)OC(F)(F)F)C#N
InChI	1/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H
InChI_3D	1S/C9H3F3N2O/c10-9(11,12)15-8-3-6(4-13)1-2-7(8)5-14/h1-3H
AuxInfo	1/0/N:3,4,5,1,2,6,7,8,9,13,14,15,10,11,12/E:(10,11,12)/rA:18nCCCCCCCCCNNOFFFHHH/rB:;;d3;;s1s3d5;s2s4;s5d7;;t1;t2;s8s9;s9;s9;s9;s3;s4;s5;/rC:1.7328,-.0038,0;-1.735,2.0001,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;2.5981,-.505,0;-2.6025,2.4976,0;0,3.7604,0;1.366,3.3944,0;.366,5.1264,0;1.7321,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;
Duplicates	ChEBI195130
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195130.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195130.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195130.sdf