CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39291 (12701)

Formula C₉H₆F₃N₃O

MW 229.17

InChIKey RLQJEEJISHYWON-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.74468

PSA 65.78

MR 46.7912

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.82378

PM7_Total_Energy_ev -3436.92077

PM7_Electronic_Energy_ev -17438.35025

PM7_Dipole_Debye 2.42337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev -1.645

PM7_COSMO_Area_square_ang 228.64

PM7_COSMO_Volue_cubic_ang 239.11

PM7_Electron_Affinity_ev 1.645

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -6.153

PM7_Electronigativity_ev 6.153

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 4.199135869565217

OPENEYE_Name ~{N}-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

SMILES C(#N)CNC(=O)c1cnccc1C(F)(F)F

Canonical_SMILES N#CCNC(=O)c1cnccc1C(F)(F)F

InChI 1/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/f/h15H

InChI_3D 1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)

AuxInfo 1/1/N:2,1,3,8,4,5,6,7,9,14,15,16,10,11,12,13/E:(10,11,12)/F:m/E:m/rA:22nCCCCCCCCCNNNOFFFHHHHHH/rB:;d2;;s4;s2d5;s5;s1;s6;t1;s3d4;s7s8;d7;s9;s9;s9;s2;s3;s4;s8;s8;s12;/rC:4.9791,-.8835,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1138,-.3822,0;0,-1,0;5.8444,-1.3847,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8632,-.8149,0;4.3645,.0504,0;3.2492,.619,0;

Duplicates ChEBI39291

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39291.sdf

Formula	C₉H₆F₃N₃O
MW	229.17
InChIKey	RLQJEEJISHYWON-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.74468
PSA	65.78
MR	46.7912
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.82378
PM7_Total_Energy_ev	-3436.92077
PM7_Electronic_Energy_ev	-17438.35025
PM7_Dipole_Debye	2.42337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	-1.645
PM7_COSMO_Area_square_ang	228.64
PM7_COSMO_Volue_cubic_ang	239.11
PM7_Electron_Affinity_ev	1.645
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-6.153
PM7_Electronigativity_ev	6.153
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	4.199135869565217
OPENEYE_Name	~{N}-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
SMILES	C(#N)CNC(=O)c1cnccc1C(F)(F)F
Canonical_SMILES	N#CCNC(=O)c1cnccc1C(F)(F)F
InChI	1/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/f/h15H
InChI_3D	1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
AuxInfo	1/1/N:2,1,3,8,4,5,6,7,9,14,15,16,10,11,12,13/E:(10,11,12)/F:m/E:m/rA:22nCCCCCCCCCNNNOFFFHHHHHH/rB:;d2;;s4;s2d5;s5;s1;s6;t1;s3d4;s7s8;d7;s9;s9;s9;s2;s3;s4;s8;s8;s12;/rC:4.9791,-.8835,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;2.3818,-.3797,0;4.1138,-.3822,0;0,-1,0;5.8444,-1.3847,0;0,2.0104,0;3.2485,.119,0;2.3803,-1.3797,0;1,-1,0;-1,-1,0;0,-2,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8632,-.8149,0;4.3645,.0504,0;3.2492,.619,0;
Duplicates	ChEBI39291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39291.sdf