CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195136 (108332)

Formula C₇H₃F₃N₂

MW 172.11

InChIKey DHIRCRHQLUNYDS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.97208

PSA 36.68

MR 33.954

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.85554

PM7_Total_Energy_ev -2669.07425

PM7_Electronic_Energy_ev -11180.05516

PM7_Dipole_Debye 3.79887

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -1.901

PM7_COSMO_Area_square_ang 174.23

PM7_COSMO_Volue_cubic_ang 176.47

PM7_Electron_Affinity_ev 1.901

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 9.398

PM7_Global_Hardness_ev 4.699

PM7_Global_Softness_ev 0.21281123643328367

PM7_Chemical_Potential_ev -6.6

PM7_Electronigativity_ev 6.6

PM7_Back_Donation_Energy_ev -1.17475

PM7_Electrophilicity_ev 4.635028729516918

OPENEYE_Name 4-(trifluoromethyl)pyridine-3-carbonitrile

SMILES C(#N)c1cnccc1C(F)(F)F

Canonical_SMILES N#Cc1cnccc1C(F)(F)F

InChI 1/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H

InChI_3D 1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H

AuxInfo 1/0/N:2,3,1,4,5,6,7,10,11,12,8,9/E:(8,9,10)/rA:15nCCCCCCCNNFFFHHH/rB:;d2;;s1s4;s2d5;s6;t1;s3d4;s7;s7;s7;s2;s3;s4;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,-1,0;2.5981,-.505,0;0,2.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI195136

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195136.sdf

Formula	C₇H₃F₃N₂
MW	172.11
InChIKey	DHIRCRHQLUNYDS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.97208
PSA	36.68
MR	33.954
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.85554
PM7_Total_Energy_ev	-2669.07425
PM7_Electronic_Energy_ev	-11180.05516
PM7_Dipole_Debye	3.79887
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-1.901
PM7_COSMO_Area_square_ang	174.23
PM7_COSMO_Volue_cubic_ang	176.47
PM7_Electron_Affinity_ev	1.901
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	9.398
PM7_Global_Hardness_ev	4.699
PM7_Global_Softness_ev	0.21281123643328367
PM7_Chemical_Potential_ev	-6.6
PM7_Electronigativity_ev	6.6
PM7_Back_Donation_Energy_ev	-1.17475
PM7_Electrophilicity_ev	4.635028729516918
OPENEYE_Name	4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES	C(#N)c1cnccc1C(F)(F)F
Canonical_SMILES	N#Cc1cnccc1C(F)(F)F
InChI	1/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H
InChI_3D	1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4H
AuxInfo	1/0/N:2,3,1,4,5,6,7,10,11,12,8,9/E:(8,9,10)/rA:15nCCCCCCCNNFFFHHH/rB:;d2;;s1s4;s2d5;s6;t1;s3d4;s7;s7;s7;s2;s3;s4;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,-1,0;2.5981,-.505,0;0,2.0104,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI195136
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195136.sdf