CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183488_p7 (98305)

Formula C₁₂H₁₂F₃N₂

MW 241.24

InChIKey BGTHQANSTMIOOQ-MKHPPSGKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 1.71438

PSA 28.23

MR 59.8587

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.43829

PM7_Total_Energy_ev -3397.49642

PM7_Electronic_Energy_ev -18610.44109

PM7_Dipole_Debye 16.19519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.565

PM7_LUMO_Energy_ev -5.444

PM7_COSMO_Area_square_ang 267.27

PM7_COSMO_Volue_cubic_ang 285.76

PM7_Electron_Affinity_ev 5.444

PM7_Ionization_Energy_ev 13.565

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -9.5045

PM7_Electronigativity_ev 9.5045

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 11.123694157123508

OPENEYE_Name [(~{Z})-2-cyano-2-[3-(trifluoromethyl)phenyl]vinyl]-dimethyl-ammonium

SMILES C(#N)C(=C[NH+](C)C)c1cccc(c1)C(F)(F)F

Canonical_SMILES N#C/C(=C[NH+](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/p+1/fC12H12F3N2/h17H/q+1

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/p+1/b10-8+

AuxInfo 1/1/N:10,11,2,3,4,5,1,8,6,9,7,12,15,16,17,13,14/E:(1,2)(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNN+FFFHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s1s6w8;;;s7;t1;s8s10s11;s12;s12;s12;s2;s3;s4;s5;s8;s10;s10;s10;s11;s11;s11;s14;/rC:1.7313,-1.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;2.9636,-.8716,0;3.9661,.859,0;0,3.0104,0;1.7299,-2.0038,0;3.4648,-.0063,0;-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;2.6003,.995,0;2.5309,-.6209,0;3.3962,-1.1222,0;2.713,-1.3042,0;4.3988,.6084,0;3.5335,1.1097,0;4.2167,1.2917,0;3.8975,-.2569,0;

Duplicates ChEBI183488_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p7.sdf

Formula	C₁₂H₁₂F₃N₂
MW	241.24
InChIKey	BGTHQANSTMIOOQ-MKHPPSGKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	1.71438
PSA	28.23
MR	59.8587
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.43829
PM7_Total_Energy_ev	-3397.49642
PM7_Electronic_Energy_ev	-18610.44109
PM7_Dipole_Debye	16.19519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.565
PM7_LUMO_Energy_ev	-5.444
PM7_COSMO_Area_square_ang	267.27
PM7_COSMO_Volue_cubic_ang	285.76
PM7_Electron_Affinity_ev	5.444
PM7_Ionization_Energy_ev	13.565
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-9.5045
PM7_Electronigativity_ev	9.5045
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	11.123694157123508
OPENEYE_Name	[(~{Z})-2-cyano-2-[3-(trifluoromethyl)phenyl]vinyl]-dimethyl-ammonium
SMILES	C(#N)C(=C[NH+](C)C)c1cccc(c1)C(F)(F)F
Canonical_SMILES	N#C/C(=C[NH+](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/p+1/fC12H12F3N2/h17H/q+1
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/p+1/b10-8+
AuxInfo	1/1/N:10,11,2,3,4,5,1,8,6,9,7,12,15,16,17,13,14/E:(1,2)(13,14,15)/F:m/E:m/rA:29nCCCCCCCCCCCCNN+FFFHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s1s6w8;;;s7;t1;s8s10s11;s12;s12;s12;s2;s3;s4;s5;s8;s10;s10;s10;s11;s11;s11;s14;/rC:1.7313,-1.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5995,.495,0;1.7328,-.0038,0;2.9636,-.8716,0;3.9661,.859,0;0,3.0104,0;1.7299,-2.0038,0;3.4648,-.0063,0;-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;2.6003,.995,0;2.5309,-.6209,0;3.3962,-1.1222,0;2.713,-1.3042,0;4.3988,.6084,0;3.5335,1.1097,0;4.2167,1.2917,0;3.8975,-.2569,0;
Duplicates	ChEBI183488_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183488_p7.sdf