CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195047 (108240)

Formula C₉H₇F₃N₂O

MW 216.17

InChIKey CQBBWSPMEJVWQE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 4

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 1.02

logP 1.78078

PSA 45.79

MR 46.329

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.33606

PM7_Total_Energy_ev -3264.56198

PM7_Electronic_Energy_ev -16324.03357

PM7_Dipole_Debye 9.27359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 216.25

PM7_COSMO_Volue_cubic_ang 232.29

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -5.5215

PM7_Electronigativity_ev 5.5215

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 3.5322630344108448

OPENEYE_Name 3-[2-oxo-3-(trifluoromethyl)-1-pyridyl]propanenitrile

SMILES C(#N)CCn1cccc(c1=O)C(F)(F)F

Canonical_SMILES N#CCCn1cccc(c1=O)C(F)(F)F

InChI 1/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2

InChI_3D 1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2

AuxInfo 1/0/N:2,7,3,1,4,8,5,6,9,13,14,15,10,11,12/E:(10,11,12)/rA:22nCCCCCCCCCNNOFFFHHHHHHH/rB:;s2;d2;d3;s5;s1;s7;s5;t1;s4s6s8;d6;s9;s9;s9;s2;s3;s4;s7;s7;s8;s8;/rC:0,5.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;1.7328,-.0038,0;0,6.0104,0;0,2.0104,0;1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates ChEBI195047

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195047.sdf

Formula	C₉H₇F₃N₂O
MW	216.17
InChIKey	CQBBWSPMEJVWQE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	4
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	1.02
logP	1.78078
PSA	45.79
MR	46.329
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.33606
PM7_Total_Energy_ev	-3264.56198
PM7_Electronic_Energy_ev	-16324.03357
PM7_Dipole_Debye	9.27359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	216.25
PM7_COSMO_Volue_cubic_ang	232.29
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-5.5215
PM7_Electronigativity_ev	5.5215
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	3.5322630344108448
OPENEYE_Name	3-[2-oxo-3-(trifluoromethyl)-1-pyridyl]propanenitrile
SMILES	C(#N)CCn1cccc(c1=O)C(F)(F)F
Canonical_SMILES	N#CCCn1cccc(c1=O)C(F)(F)F
InChI	1/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
InChI_3D	1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
AuxInfo	1/0/N:2,7,3,1,4,8,5,6,9,13,14,15,10,11,12/E:(10,11,12)/rA:22nCCCCCCCCCNNOFFFHHHHHHH/rB:;s2;d2;d3;s5;s1;s7;s5;t1;s4s6s8;d6;s9;s9;s9;s2;s3;s4;s7;s7;s8;s8;/rC:0,5.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;1.7328,-.0038,0;0,6.0104,0;0,2.0104,0;1.735,2.0001,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	ChEBI195047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195047.sdf