CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195152 (108349)

Formula C₉H₆F₃NO

MW 201.15

InChIKey UGZFDPFADQHEMW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.60778

PSA 33.02

MR 42.492

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.00884

PM7_Total_Energy_ev -3064.21172

PM7_Electronic_Energy_ev -13873.56252

PM7_Dipole_Debye 4.937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.968

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 214.72

PM7_COSMO_Volue_cubic_ang 215.62

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.968

PM7_Energy_Gap_ev 8.92

PM7_Global_Hardness_ev 4.46

PM7_Global_Softness_ev 0.2242152466367713

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -1.115

PM7_Electrophilicity_ev 3.4011282511210763

OPENEYE_Name 2-[3-(trifluoromethyl)phenoxy]acetonitrile

SMILES C(#N)COc1cccc(c1)C(F)(F)F

Canonical_SMILES N#CCOc1cccc(c1)C(F)(F)F

InChI 1/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2

InChI_3D 1S/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2

AuxInfo 1/0/N:2,3,4,1,8,5,6,7,9,12,13,14,10,11/E:(10,11,12)/rA:20nCCCCCCCCCNOFFFHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;s6;t1;s7s8;s9;s9;s9;s2;s3;s4;s5;s8;s8;/rC:-1.7321,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;-2.5981,4.5104,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates ChEBI195152

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195152.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195152.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195152.sdf

Formula	C₉H₆F₃NO
MW	201.15
InChIKey	UGZFDPFADQHEMW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.60778
PSA	33.02
MR	42.492
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.00884
PM7_Total_Energy_ev	-3064.21172
PM7_Electronic_Energy_ev	-13873.56252
PM7_Dipole_Debye	4.937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.968
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	214.72
PM7_COSMO_Volue_cubic_ang	215.62
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.968
PM7_Energy_Gap_ev	8.92
PM7_Global_Hardness_ev	4.46
PM7_Global_Softness_ev	0.2242152466367713
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-1.115
PM7_Electrophilicity_ev	3.4011282511210763
OPENEYE_Name	2-[3-(trifluoromethyl)phenoxy]acetonitrile
SMILES	C(#N)COc1cccc(c1)C(F)(F)F
Canonical_SMILES	N#CCOc1cccc(c1)C(F)(F)F
InChI	1/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2
InChI_3D	1S/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2
AuxInfo	1/0/N:2,3,4,1,8,5,6,7,9,12,13,14,10,11/E:(10,11,12)/rA:20nCCCCCCCCCNOFFFHHHHHH/rB:;d2;s2;;s3d5;d4s5;s1;s6;t1;s7s8;s9;s9;s9;s2;s3;s4;s5;s8;s8;/rC:-1.7321,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-.866,3.5104,0;1.7328,-.0038,0;-2.5981,4.5104,0;0,3.0104,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	ChEBI195152
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195152.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195152.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195152.sdf