CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183488_p0 (98304)

Formula C₁₂H₁₁F₃N₂

MW 240.23

InChIKey BGTHQANSTMIOOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

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 2.89

logP 3.13148

PSA 27.03

MR 58.601

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.05371

PM7_Total_Energy_ev -3391.31569

PM7_Electronic_Energy_ev -18243.09499

PM7_Dipole_Debye 6.60649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 263.45

PM7_COSMO_Volue_cubic_ang 278.43

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 2.7012103067484663

OPENEYE_Name (~{Z})-3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

SMILES C(#N)C(=CN(C)C)c1cccc(c1)C(F)(F)F

Canonical_SMILES N#C/C(=CN(C)C)/c1cccc(c1)C(F)(F)F

InChI 1/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3

InChI_3D 1S/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3/b10-8+

AuxInfo 1/0/N:10,11,2,3,4,5,1,8,6,9,7,12,15,16,17,13,14/E:(1,2)(13,14,15)/rA:28nCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s1s6w8;;;s7;t1;s8s10s11;s12;s12;s12;s2;s3;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:2.5995,.495,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;2.5952,-2.505,0;3.4634,-1.0063,0;0,3.0104,0;3.4663,.9937,0;2.5966,-1.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;

Duplicates ChEBI183488_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p0.sdf

Formula	C₁₂H₁₁F₃N₂
MW	240.23
InChIKey	BGTHQANSTMIOOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
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	2.89
logP	3.13148
PSA	27.03
MR	58.601
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.05371
PM7_Total_Energy_ev	-3391.31569
PM7_Electronic_Energy_ev	-18243.09499
PM7_Dipole_Debye	6.60649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	263.45
PM7_COSMO_Volue_cubic_ang	278.43
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	2.7012103067484663
OPENEYE_Name	(~{Z})-3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILES	C(#N)C(=CN(C)C)c1cccc(c1)C(F)(F)F
Canonical_SMILES	N#C/C(=CN(C)C)/c1cccc(c1)C(F)(F)F
InChI	1/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3
InChI_3D	1S/C12H11F3N2/c1-17(2)8-10(7-16)9-4-3-5-11(6-9)12(13,14)15/h3-6,8H,1-2H3/b10-8+
AuxInfo	1/0/N:10,11,2,3,4,5,1,8,6,9,7,12,15,16,17,13,14/E:(1,2)(13,14,15)/rA:28nCCCCCCCCCCCCNNFFFHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s1s6w8;;;s7;t1;s8s10s11;s12;s12;s12;s2;s3;s4;s5;s8;s10;s10;s10;s11;s11;s11;/rC:2.5995,.495,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;1.7328,-.0038,0;2.5952,-2.505,0;3.4634,-1.0063,0;0,3.0104,0;3.4663,.9937,0;2.5966,-1.505,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2531,0;2.0952,-2.5043,0;3.0952,-2.5057,0;2.5945,-3.005,0;3.7128,-1.4396,0;3.214,-.5729,0;3.8968,-.7569,0;
Duplicates	ChEBI183488_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p0.sdf