CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194863_p0 (108050)

Formula C₁₅H₁₆F₃N₃

MW 295.31

InChIKey ZKHOZLXKYFBVMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

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 2.35

logP 3.3654

PSA 28.16

MR 83.0697

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.51639

PM7_Total_Energy_ev -4013.63566

PM7_Electronic_Energy_ev -26289.75026

PM7_Dipole_Debye 7.19553

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 300.81

PM7_COSMO_Volue_cubic_ang 335.46

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.4087002603818934

OPENEYE_Name 6-methyl-4-piperazin-1-yl-2-(trifluoromethyl)quinoline

SMILES c1cc2c(cc1C)c(cc(n2)C(F)(F)F)N3CCNCC3

Canonical_SMILES FC(c1cc(N2CCNCC2)c2c(n1)ccc(c2)C)(F)F

InChI 1/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3

InChI_3D 1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3

AuxInfo 1/0/N:14,1,2,10,11,12,13,3,4,6,5,7,8,9,15,19,20,21,17,16,18/E:(4,5)(6,7)(16,17,18)/rA:37nCCCCCCCCCCCCCCCNNNFFFHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4s5;s4;;;s10;s11;s6;s9;s7d9;s10s11;s8s12s13;s15;s15;s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7183,-3.763,0;3.4531,-3.7727,0;1.7239,-2.7579,0;3.4587,-2.7676,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5829,-4.2654,0;2.5941,-2.2553,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9121,-.2597,0;1.5456,-4.2322,0;1.2263,-3.6739,0;3.9461,-3.6891,0;3.6206,-4.2438,0;1.2312,-2.843,0;1.5537,-2.2878,0;3.6341,-2.2994,0;3.9504,-2.8581,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.5801,-4.7654,0;

Duplicates ChEBI194863_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194863_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194863_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194863_p0.sdf

Formula	C₁₅H₁₆F₃N₃
MW	295.31
InChIKey	ZKHOZLXKYFBVMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
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	2.35
logP	3.3654
PSA	28.16
MR	83.0697
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.51639
PM7_Total_Energy_ev	-4013.63566
PM7_Electronic_Energy_ev	-26289.75026
PM7_Dipole_Debye	7.19553
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	300.81
PM7_COSMO_Volue_cubic_ang	335.46
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.4087002603818934
OPENEYE_Name	6-methyl-4-piperazin-1-yl-2-(trifluoromethyl)quinoline
SMILES	c1cc2c(cc1C)c(cc(n2)C(F)(F)F)N3CCNCC3
Canonical_SMILES	FC(c1cc(N2CCNCC2)c2c(n1)ccc(c2)C)(F)F
InChI	1/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3
InChI_3D	1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3
AuxInfo	1/0/N:14,1,2,10,11,12,13,3,4,6,5,7,8,9,15,19,20,21,17,16,18/E:(4,5)(6,7)(16,17,18)/rA:37nCCCCCCCCCCCCCCCNNNFFFHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4s5;s4;;;s10;s11;s6;s9;s7d9;s10s11;s8s12s13;s15;s15;s15;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;/rC:0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7183,-3.763,0;3.4531,-3.7727,0;1.7239,-2.7579,0;3.4587,-2.7676,0;-.8653,-.5013,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5829,-4.2654,0;2.5941,-2.2553,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9121,-.2597,0;1.5456,-4.2322,0;1.2263,-3.6739,0;3.9461,-3.6891,0;3.6206,-4.2438,0;1.2312,-2.843,0;1.5537,-2.2878,0;3.6341,-2.2994,0;3.9504,-2.8581,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;2.5801,-4.7654,0;
Duplicates	ChEBI194863_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194863_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194863_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194863_p0.sdf