CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196490_p0 (2539282)

Formula C₂₉H₂₄F₆N₄O₃

MW 590.53

InChIKey VJQIPEBIYSNPRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6

logP 6.1973

PSA 71.7

MR 147.079

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.01239

PM7_Total_Energy_ev -8308.89382

PM7_Electronic_Energy_ev -66316.74669

PM7_Dipole_Debye 5.45025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.247

PM7_LUMO_Energy_ev -1.621

PM7_COSMO_Area_square_ang 558.56

PM7_COSMO_Volue_cubic_ang 641.34

PM7_Electron_Affinity_ev 1.621

PM7_Ionization_Energy_ev 9.247

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.8720634670862837

OPENEYE_Name [4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone

SMILES c1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5ccc(cc5)C(F)(F)F

Canonical_SMILES O=C(c1cccc(c1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F

InChI 1/C29H24F6N4O3/c30-28(31,32)18-41-24-10-4-19(5-11-24)17-38-12-14-39(15-13-38)27(40)22-3-1-2-21(16-22)26-36-25(37-42-26)20-6-8-23(9-7-20)29(33,34)35/h1-11,16H,12-15,17-18H2

InChI_3D 1S/C29H24F6N4O3/c30-28(31,32)18-41-24-10-4-19(5-11-24)17-38-12-14-39(15-13-38)27(40)22-3-1-2-21(16-22)26-36-25(37-42-26)20-6-8-23(9-7-20)29(33,34)35/h1-11,16H,12-15,17-18H2

AuxInfo 1/0/N:1,2,5,8,9,3,4,6,7,10,11,24,25,22,23,12,26,27,16,13,14,15,17,18,19,20,21,29,28,40,41,42,37,38,39,30,31,33,32,34,36,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31,32)(33,34,35)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;s3d4;s2d12;d5s12;s8d9;s6d7;s10d11;s13;s14;s15;;;s22;s23;s16;;s17;s27;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s18s27;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-2.3921,-2.3778,0;-2.3892,-3.3778,0;-2.2136,-8.1383,0;-3.6141,-7.1142,0;-1.5216,-1.8752,0;-2.8069,-8.9498,0;-4.2075,-7.9256,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-.6541,-3.3777,0;-2.6202,-7.2247,0;-1.5246,-3.8803,0;-.6481,-2.3726,0;.8674,3.5126,0;-3.8069,-8.8475,0;.8674,5.523,0;-2.0299,-6.4175,0;-1.5261,-4.8803,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.0014,7.023,0;-4.3971,-9.6547,0;-.8646,7.523,0;-2.3376,-5.4644,0;-1.0284,-6.4218,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-.7158,-5.4671,0;.8674,6.523,0;-3.5899,-10.245,0;-5.2044,-9.0645,0;-4.9874,-10.4619,0;-1.3647,6.657,0;-.3646,8.389,0;-1.7307,8.023,0;-2.8255,-2.1284,0;-2.8222,-3.6278,0;-1.7164,-8.1914,0;-3.8154,-6.6565,0;-1.5231,-1.3752,0;-2.6036,-9.4065,0;-4.7044,-7.8704,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-.2218,-3.629,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;.2514,7.456,0;-.2486,6.59,0;

Duplicates CHEMBL5196490_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p0.sdf

Formula	C₂₉H₂₄F₆N₄O₃
MW	590.53
InChIKey	VJQIPEBIYSNPRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6
logP	6.1973
PSA	71.7
MR	147.079
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.01239
PM7_Total_Energy_ev	-8308.89382
PM7_Electronic_Energy_ev	-66316.74669
PM7_Dipole_Debye	5.45025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.247
PM7_LUMO_Energy_ev	-1.621
PM7_COSMO_Area_square_ang	558.56
PM7_COSMO_Volue_cubic_ang	641.34
PM7_Electron_Affinity_ev	1.621
PM7_Ionization_Energy_ev	9.247
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.8720634670862837
OPENEYE_Name	[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-[3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILES	c1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)OCC(F)(F)F)c4nc(no4)c5ccc(cc5)C(F)(F)F
Canonical_SMILES	O=C(c1cccc(c1)c1onc(n1)c1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1ccc(cc1)OCC(F)(F)F
InChI	1/C29H24F6N4O3/c30-28(31,32)18-41-24-10-4-19(5-11-24)17-38-12-14-39(15-13-38)27(40)22-3-1-2-21(16-22)26-36-25(37-42-26)20-6-8-23(9-7-20)29(33,34)35/h1-11,16H,12-15,17-18H2
InChI_3D	1S/C29H24F6N4O3/c30-28(31,32)18-41-24-10-4-19(5-11-24)17-38-12-14-39(15-13-38)27(40)22-3-1-2-21(16-22)26-36-25(37-42-26)20-6-8-23(9-7-20)29(33,34)35/h1-11,16H,12-15,17-18H2
AuxInfo	1/0/N:1,2,5,8,9,3,4,6,7,10,11,24,25,22,23,12,26,27,16,13,14,15,17,18,19,20,21,29,28,40,41,42,37,38,39,30,31,33,32,34,36,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31,32)(33,34,35)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;d8;s9;;s3d4;s2d12;d5s12;s8d9;s6d7;s10d11;s13;s14;s15;;;s22;s23;s16;;s17;s27;s19d20;d19;s21s22s23;s24s25s26;d21;s20s31;s18s27;s28;s28;s28;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-2.3921,-2.3778,0;-2.3892,-3.3778,0;-2.2136,-8.1383,0;-3.6141,-7.1142,0;-1.5216,-1.8752,0;-2.8069,-8.9498,0;-4.2075,-7.9256,0;-.0001,4.0101,0;1.7349,4.0101,0;-.0001,5.0153,0;1.7349,5.0153,0;-.6541,-3.3777,0;-2.6202,-7.2247,0;-1.5246,-3.8803,0;-.6481,-2.3726,0;.8674,3.5126,0;-3.8069,-8.8475,0;.8674,5.523,0;-2.0299,-6.4175,0;-1.5261,-4.8803,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.0014,7.023,0;-4.3971,-9.6547,0;-.8646,7.523,0;-2.3376,-5.4644,0;-1.0284,-6.4218,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-.7158,-5.4671,0;.8674,6.523,0;-3.5899,-10.245,0;-5.2044,-9.0645,0;-4.9874,-10.4619,0;-1.3647,6.657,0;-.3646,8.389,0;-1.7307,8.023,0;-2.8255,-2.1284,0;-2.8222,-3.6278,0;-1.7164,-8.1914,0;-3.8154,-6.6565,0;-1.5231,-1.3752,0;-2.6036,-9.4065,0;-4.7044,-7.8704,0;-.4327,3.7595,0;2.1676,3.7595,0;-.4338,5.264,0;2.1686,5.264,0;-.2218,-3.629,0;-.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;1.3674,2.5126,0;.3674,2.5126,0;.2514,7.456,0;-.2486,6.59,0;
Duplicates	CHEMBL5196490_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196490_p0.sdf