CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195125_p7 (108320)

Formula C₁₀H₁₃F₃N₃

MW 232.23

InChIKey IAOMYUZAXMFANI-BZCVCYCGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.118

PSA 32.74

MR 61.5604

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.57452

PM7_Total_Energy_ev -3352.47315

PM7_Electronic_Energy_ev -18628.5254

PM7_Dipole_Debye 20.48827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.433

PM7_LUMO_Energy_ev -4.198

PM7_COSMO_Area_square_ang 241.42

PM7_COSMO_Volue_cubic_ang 259.12

PM7_Electron_Affinity_ev 4.198

PM7_Ionization_Energy_ev 12.433

PM7_Energy_Gap_ev 8.235

PM7_Global_Hardness_ev 4.1175

PM7_Global_Softness_ev 0.24286581663630843

PM7_Chemical_Potential_ev -8.3155

PM7_Electronigativity_ev 8.3155

PM7_Back_Donation_Energy_ev -1.029375

PM7_Electrophilicity_ev 8.396786915604128

OPENEYE_Name 1-[6-(trifluoromethyl)-2-pyridyl]piperazin-4-ium

SMILES c1cc(nc(c1)N2CC[NH2+]CC2)C(F)(F)F

Canonical_SMILES FC(c1cccc(n1)N1CC[NH2+]CC1)(F)F

InChI 1/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2/p+1/fC10H13F3N3/h14H/q+1

InChI_3D 1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2/p+1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,10,14,15,16,12,11,13/E:(4,5)(6,7)(11,12,13)/F:m/E:m/rA:29nCCCCCCCCCCNN+NFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;s7;s4;d4s5;s6s7;s5s8s9;s10;s10;s10;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,3.5001,0;3.4701,1.9952,0;1.7352,3.0001,0;2.5981,1.4952,0;-1.735,2.0001,0;0,2.0104,0;3.4788,3.0001,0;1.735,2.0001,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;3.6503,3.4698,0;3.9708,2.9109,0;

Duplicates ChEBI195125_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p7.sdf

Formula	C₁₀H₁₃F₃N₃
MW	232.23
InChIKey	IAOMYUZAXMFANI-BZCVCYCGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.118
PSA	32.74
MR	61.5604
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.57452
PM7_Total_Energy_ev	-3352.47315
PM7_Electronic_Energy_ev	-18628.5254
PM7_Dipole_Debye	20.48827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.433
PM7_LUMO_Energy_ev	-4.198
PM7_COSMO_Area_square_ang	241.42
PM7_COSMO_Volue_cubic_ang	259.12
PM7_Electron_Affinity_ev	4.198
PM7_Ionization_Energy_ev	12.433
PM7_Energy_Gap_ev	8.235
PM7_Global_Hardness_ev	4.1175
PM7_Global_Softness_ev	0.24286581663630843
PM7_Chemical_Potential_ev	-8.3155
PM7_Electronigativity_ev	8.3155
PM7_Back_Donation_Energy_ev	-1.029375
PM7_Electrophilicity_ev	8.396786915604128
OPENEYE_Name	1-[6-(trifluoromethyl)-2-pyridyl]piperazin-4-ium
SMILES	c1cc(nc(c1)N2CC[NH2+]CC2)C(F)(F)F
Canonical_SMILES	FC(c1cccc(n1)N1CC[NH2+]CC1)(F)F
InChI	1/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2/p+1/fC10H13F3N3/h14H/q+1
InChI_3D	1S/C10H12F3N3/c11-10(12,13)8-2-1-3-9(15-8)16-6-4-14-5-7-16/h1-3,14H,4-7H2/p+1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,10,14,15,16,12,11,13/E:(4,5)(6,7)(11,12,13)/F:m/E:m/rA:29nCCCCCCCCCCNN+NFFFHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;s7;s4;d4s5;s6s7;s5s8s9;s10;s10;s10;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,3.5001,0;3.4701,1.9952,0;1.7352,3.0001,0;2.5981,1.4952,0;-1.735,2.0001,0;0,2.0104,0;3.4788,3.0001,0;1.735,2.0001,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;3.6503,3.4698,0;3.9708,2.9109,0;
Duplicates	ChEBI195125_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p7.sdf