CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106355_p7 (6684)

Formula C₁₆H₂₀F₃N₂O₂

MW 329.35

InChIKey NZEYNYYSYYTRAD-CRLLKPOJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.5323

PSA 41.82

MR 87.9582

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.13647

PM7_Total_Energy_ev -4589.30723

PM7_Electronic_Energy_ev -29972.27108

PM7_Dipole_Debye 30.13987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.338

PM7_LUMO_Energy_ev -4.333

PM7_COSMO_Area_square_ang 345.84

PM7_COSMO_Volue_cubic_ang 383.85

PM7_Electron_Affinity_ev 4.333

PM7_Ionization_Energy_ev 12.338

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -8.3355

PM7_Electronigativity_ev 8.3355

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 8.679645252966896

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

SMILES c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)N2CC[NH+](CC2)C

Canonical_SMILES C[NH+]1CCN(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/p+1/fC16H20F3N2O2/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-.2601,2.851,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.2514,-2.4306,0;-.2486,-1.5646,0;1.1895,1.895,0;

Duplicates CHEMBL106355_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p7.sdf

Formula	C₁₆H₂₀F₃N₂O₂
MW	329.35
InChIKey	NZEYNYYSYYTRAD-CRLLKPOJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.5323
PSA	41.82
MR	87.9582
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.13647
PM7_Total_Energy_ev	-4589.30723
PM7_Electronic_Energy_ev	-29972.27108
PM7_Dipole_Debye	30.13987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.338
PM7_LUMO_Energy_ev	-4.333
PM7_COSMO_Area_square_ang	345.84
PM7_COSMO_Volue_cubic_ang	383.85
PM7_Electron_Affinity_ev	4.333
PM7_Ionization_Energy_ev	12.338
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-8.3355
PM7_Electronigativity_ev	8.3355
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	8.679645252966896
OPENEYE_Name	1-(4-methylpiperazin-4-ium-1-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILES	c1cc(cc(c1)C(F)(F)F)C(=O)CCC(=O)N2CC[NH+](CC2)C
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC16H20F3N2O2/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNN+OOFFFHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-.2601,2.851,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.2514,-2.4306,0;-.2486,-1.5646,0;1.1895,1.895,0;
Duplicates	CHEMBL106355_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106355_p7.sdf