CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195125_p0 (108319)

Formula C₁₀H₁₂F₃N₃

MW 231.22

InChIKey IAOMYUZAXMFANI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 1.9038

PSA 28.16

MR 60.5977

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.02937

PM7_Total_Energy_ev -3345.63937

PM7_Electronic_Energy_ev -18275.5451

PM7_Dipole_Debye 5.49139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 239.62

PM7_COSMO_Volue_cubic_ang 255.62

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.824

PM7_Electronigativity_ev 4.824

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.8829256689791873

OPENEYE_Name 1-[6-(trifluoromethyl)-2-pyridyl]piperazine

SMILES c1cc(nc(c1)N2CCNCC2)C(F)(F)F

Canonical_SMILES FC(c1cccc(n1)N1CCNCC1)(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

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

AuxInfo 1/0/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)/rA:28nCCCCCCCCCCNNNFFFHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4787,2.0001,0;2.6157,3.505,0;2.6067,1.5001,0;1.7438,3.0051,0;-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;3.9712,2.0864,0;3.6487,1.5299,0;2.2958,3.8893,0;2.9389,3.8865,0;2.9277,1.1168,0;2.2857,1.1168,0;1.2508,2.9216,0;1.5751,3.4757,0;3.9126,3.2488,0;

Duplicates ChEBI195125_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p0.sdf

Formula	C₁₀H₁₂F₃N₃
MW	231.22
InChIKey	IAOMYUZAXMFANI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	1.9038
PSA	28.16
MR	60.5977
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.02937
PM7_Total_Energy_ev	-3345.63937
PM7_Electronic_Energy_ev	-18275.5451
PM7_Dipole_Debye	5.49139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	239.62
PM7_COSMO_Volue_cubic_ang	255.62
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.824
PM7_Electronigativity_ev	4.824
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.8829256689791873
OPENEYE_Name	1-[6-(trifluoromethyl)-2-pyridyl]piperazine
SMILES	c1cc(nc(c1)N2CCNCC2)C(F)(F)F
Canonical_SMILES	FC(c1cccc(n1)N1CCNCC1)(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
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
AuxInfo	1/0/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)/rA:28nCCCCCCCCCCNNNFFFHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4787,2.0001,0;2.6157,3.505,0;2.6067,1.5001,0;1.7438,3.0051,0;-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;3.9712,2.0864,0;3.6487,1.5299,0;2.2958,3.8893,0;2.9389,3.8865,0;2.9277,1.1168,0;2.2857,1.1168,0;1.2508,2.9216,0;1.5751,3.4757,0;3.9126,3.2488,0;
Duplicates	ChEBI195125_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195125_p0.sdf