CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198833_p0 (2541772)

Formula C₂₆H₂₉F₃N₄O₂

MW 486.54

InChIKey OUHCEPAWVMJFQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 5.2405

PSA 50.6

MR 134.834

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.90682

PM7_Total_Energy_ev -6317.20398

PM7_Electronic_Energy_ev -56220.1462

PM7_Dipole_Debye 4.22744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 473.17

PM7_COSMO_Volue_cubic_ang 579.2

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.746

PM7_Electronigativity_ev 4.746

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.5701182108626197

OPENEYE_Name (4~{S},5~{S})-4-[(3-benzylimidazol-4-yl)methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

SMILES c1ccc(cc1)Cn2cncc2CN3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F

Canonical_SMILES CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccccc1)c1cccc(c1)OC(F)(F)F

InChI 1/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3

InChI_3D 1S/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:20,24,25,1,2,3,4,5,6,23,7,8,9,10,21,22,18,17,11,12,13,19,15,14,16,26,33,34,35,27,30,28,29,31,32/E:(5,6)(8,9)(27,28,29)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d8s9;d10;;s16;;s18;;s12;s15;s19;s20;s23s24;;s10d11;s11s15s21;s13s16s18;s17s19s22;d16;s14s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.7563,3.6044,0;-3.5523,4.5834,0;-3.0143,2.934,0;1.7371,-2.9989,0;-2.5967,4.8952,0;-2.0587,3.2457,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;-1.5197,-4.8838,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-4.2317,3.4494,0;-3.9248,4.917,0;-3.1184,2.4449,0;2.1708,-3.2476,0;-2.4947,5.3847,0;-1.6877,2.9105,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0;

Duplicates CHEMBL5198833_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p0.sdf

Formula	C₂₆H₂₉F₃N₄O₂
MW	486.54
InChIKey	OUHCEPAWVMJFQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	5.2405
PSA	50.6
MR	134.834
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.90682
PM7_Total_Energy_ev	-6317.20398
PM7_Electronic_Energy_ev	-56220.1462
PM7_Dipole_Debye	4.22744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	473.17
PM7_COSMO_Volue_cubic_ang	579.2
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.746
PM7_Electronigativity_ev	4.746
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.5701182108626197
OPENEYE_Name	(4~{S},5~{S})-4-[(3-benzylimidazol-4-yl)methyl]-5-butyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
SMILES	c1ccc(cc1)Cn2cncc2CN3CC(=O)N(CC3CCCC)c4cccc(c4)OC(F)(F)F
Canonical_SMILES	CCCC[C@H]1CN(C(=O)CN1Cc1cncn1Cc1ccccc1)c1cccc(c1)OC(F)(F)F
InChI	1/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3
InChI_3D	1S/C26H29F3N4O2/c1-2-3-10-22-17-33(21-11-7-12-24(13-21)35-26(27,28)29)25(34)18-31(22)16-23-14-30-19-32(23)15-20-8-5-4-6-9-20/h4-9,11-14,19,22H,2-3,10,15-18H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:20,24,25,1,2,3,4,5,6,23,7,8,9,10,21,22,18,17,11,12,13,19,15,14,16,26,33,34,35,27,30,28,29,31,32/E:(5,6)(8,9)(27,28,29)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;;;d5s6;s7d9;d8s9;d10;;s16;;s18;;s12;s15;s19;s20;s23s24;;s10d11;s11s15s21;s13s16s18;s17s19s22;d16;s14s26;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-3.7563,3.6044,0;-3.5523,4.5834,0;-3.0143,2.934,0;1.7371,-2.9989,0;-2.5967,4.8952,0;-2.0587,3.2457,0;1.7327,-1.9989,0;.8673,-3.5028,0;-.0024,-2.0015,0;1.6782,4.8479,0;.3675,5.8031,0;-1.845,4.2279,0;.8674,-1.4976,0;-.0069,-3.0066,0;.8674,4.2626,0;;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;3.8708,1.0176,0;-.8943,4.538,0;.8674,3.2626,0;2.3397,2.6472,0;4.2164,1.956,0;3.278,2.3016,0;-1.5197,-4.8838,0;1.3691,5.8004,0;.0564,4.8481,0;.8674,-.4976,0;.8674,1.5126,0;-.8653,-.5012,0;-1.5211,-3.8838,0;-.5197,-4.8823,0;-2.5197,-4.8852,0;-1.5182,-5.8838,0;-4.2317,3.4494,0;-3.9248,4.917,0;-3.1184,2.4449,0;2.1708,-3.2476,0;-2.4947,5.3847,0;-1.6877,2.9105,0;2.1654,-1.7482,0;.8695,-4.0028,0;-.435,-1.7508,0;2.1535,4.6926,0;.0743,6.2081,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;3.4016,1.1904,0;4.3399,.8448,0;3.6979,.5484,0;-1.0494,5.0133,0;-.7393,4.0626,0;1.3674,3.2626,0;.3674,3.2626,0;1.8705,2.8201,0;2.5125,3.1164,0;4.3892,2.4252,0;4.6856,1.7831,0;3.1052,1.8324,0;3.4509,2.7708,0;
Duplicates	CHEMBL5198833_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198833_p0.sdf