CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106355_p0 (6683)

Formula C₁₆H₁₉F₃N₂O₂

MW 328.34

InChIKey NZEYNYYSYYTRAD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.3181

PSA 40.62

MR 86.9955

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.00886

PM7_Total_Energy_ev -4582.39898

PM7_Electronic_Energy_ev -29531.70377

PM7_Dipole_Debye 4.39995

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 343.75

PM7_COSMO_Volue_cubic_ang 376.9

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.270582469010878

OPENEYE_Name 1-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)N2CCN(CC2)C

Canonical_SMILES CN1CCN(CC1)C(=O)CCC(=O)c1cccc(c1)C(F)(F)F

InChI 1/C16H19F3N2O2/c1-20-7-9-21(10-8-20)15(23)6-5-14(22)12-3-2-4-13(11-12)16(17,18)19/h2-4,11H,5-10H2,1H3

InChI_3D 1S/C16H19F3N2O2/c1-20-7-9-21(10-8-20)15(23)6-5-14(22)12-3-2-4-13(11-12)16(17,18)19/h2-4,11H,5-10H2,1H3

AuxInfo 1/0/N:13,1,2,3,14,15,11,12,9,10,4,5,6,7,8,16,21,22,23,18,17,19,20/E:(7,8)(9,10)(17,18,19)/rA:42nCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s9;s10;;s7;s8s14;s6;s8s9s10;s11s12s13;d7;d8;s16;s16;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-4.3317,-2.5001,0;-3.4635,-2.9964,0;-4.3332,-1.4949,0;-2.5982,-1.4924,0;-2.5967,-2.4976,0;-3.4664,-.986,0;-1.7307,-2.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;-.8647,-2.4976,0;.0014,-1.9976,0;-3.4678,.014,0;.8674,-.4976,0;.8674,1.5126,0;-1.7307,-3.9976,0;1.7334,-1.9976,0;-4.4678,.0126,0;-2.4678,.0155,0;-3.4693,1.014,0;-4.764,-2.7514,0;-3.4628,-3.4964,0;-4.7673,-1.2468,0;-2.1648,-1.243,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.2514,-2.4306,0;-.2486,-1.5646,0;

Duplicates CHEMBL106355_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p0.sdf

Formula	C₁₆H₁₉F₃N₂O₂
MW	328.34
InChIKey	NZEYNYYSYYTRAD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.3181
PSA	40.62
MR	86.9955
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.00886
PM7_Total_Energy_ev	-4582.39898
PM7_Electronic_Energy_ev	-29531.70377
PM7_Dipole_Debye	4.39995
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	343.75
PM7_COSMO_Volue_cubic_ang	376.9
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.270582469010878
OPENEYE_Name	1-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)N2CCN(CC2)C
Canonical_SMILES	CN1CCN(CC1)C(=O)CCC(=O)c1cccc(c1)C(F)(F)F
InChI	1/C16H19F3N2O2/c1-20-7-9-21(10-8-20)15(23)6-5-14(22)12-3-2-4-13(11-12)16(17,18)19/h2-4,11H,5-10H2,1H3
InChI_3D	1S/C16H19F3N2O2/c1-20-7-9-21(10-8-20)15(23)6-5-14(22)12-3-2-4-13(11-12)16(17,18)19/h2-4,11H,5-10H2,1H3
AuxInfo	1/0/N:13,1,2,3,14,15,11,12,9,10,4,5,6,7,8,16,21,22,23,18,17,19,20/E:(7,8)(9,10)(17,18,19)/rA:42nCCCCCCCCCCCCCCCCNNOOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s9;s10;;s7;s8s14;s6;s8s9s10;s11s12s13;d7;d8;s16;s16;s16;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;/rC:-4.3317,-2.5001,0;-3.4635,-2.9964,0;-4.3332,-1.4949,0;-2.5982,-1.4924,0;-2.5967,-2.4976,0;-3.4664,-.986,0;-1.7307,-2.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;-.8647,-2.4976,0;.0014,-1.9976,0;-3.4678,.014,0;.8674,-.4976,0;.8674,1.5126,0;-1.7307,-3.9976,0;1.7334,-1.9976,0;-4.4678,.0126,0;-2.4678,.0155,0;-3.4693,1.014,0;-4.764,-2.7514,0;-3.4628,-3.4964,0;-4.7673,-1.2468,0;-2.1648,-1.243,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.2514,-2.4306,0;-.2486,-1.5646,0;
Duplicates	CHEMBL106355_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p0.sdf