CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188963 (2530980)

Formula C₂₆H₂₄F₄N₂O₃

MW 488.49

InChIKey USHOAJKVABUVIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.58

logP 6.0732

PSA 51.66

MR 125.619

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.83152

PM7_Total_Energy_ev -6638.16986

PM7_Electronic_Energy_ev -54093.46313

PM7_Dipole_Debye 3.70001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.173

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 464.79

PM7_COSMO_Volue_cubic_ang 557.83

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 9.173

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -5.224

PM7_Electronigativity_ev 5.224

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.455327424664472

OPENEYE_Name (2-fluoro-5-methoxy-phenyl)-[4-[[3-[[4-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]-1-piperidyl]methanone

SMILES c1cc(cc(c1)Oc2cc(ccn2)C(F)(F)F)CC3CCN(CC3)C(=O)c4cc(ccc4F)OC

Canonical_SMILES COc1ccc(c(c1)C(=O)N1CCC(CC1)Cc1cccc(c1)Oc1nccc(c1)C(F)(F)F)F

InChI 1/C26H24F4N2O3/c1-34-20-5-6-23(27)22(16-20)25(33)32-11-8-17(9-12-32)13-18-3-2-4-21(14-18)35-24-15-19(7-10-31-24)26(28,29)30/h2-7,10,14-17H,8-9,11-13H2,1H3

InChI_3D 1S/C26H24F4N2O3/c1-34-20-5-6-23(27)22(16-20)25(33)32-11-8-17(9-12-32)13-18-3-2-4-21(14-18)35-24-15-19(7-10-31-24)26(28,29)30/h2-7,10,14-17H,8-9,11-13H2,1H3

AuxInfo 1/0/N:24,1,2,3,4,5,6,19,20,10,21,22,25,8,9,7,23,12,13,14,15,11,16,17,18,26,32,33,34,35,27,28,29,31,30/E:(8,9)(11,12)(28,29,30)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;d6;s7;s2d8;s6d9;s4d7;d3s8;s5d11;s9;s11;;;s19;s20;s19s20;;s12s23;s13;s10d17;s18s21s22;d18;s15s17;s14s24;s16;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;/rC:4.12,-.3896,0;4.986,.1103,0;3.2509,.1155,0;6.0191,8.1819,0;7.0095,8.3541,0;-.8675,.4975,0;6.3163,6.4726,0;4.1228,1.6155,0;.8675,.4975,0;-.8675,1.5027,0;7.3066,6.6447,0;4.9919,1.1104,0;;5.6775,7.2421,0;3.248,1.1207,0;7.6582,7.5864,0;.8675,1.5027,0;8.4243,5.2981,0;8.3657,2.6404,0;6.7386,3.2425,0;8.7146,3.5831,0;7.0874,4.1852,0;7.3795,2.4749,0;4.348,6.1319,0;5.8601,1.6065,0;0,-1,0;0,2.0104,0;8.0772,4.3603,0;9.41,5.4665,0;1.735,2.0001,0;4.6923,7.0708,0;8.6435,7.7576,0;1,-1,0;-1,-1,0;0,-2,0;4.1192,-.8896,0;5.4183,-.1409,0;2.8179,-.1345,0;5.6981,8.5653,0;7.1802,8.824,0;-1.3001,.2469,0;6.1434,6.0034,0;4.1258,2.1155,0;1.3001,.2469,0;-1.3012,1.7514,0;8.3621,2.1404,0;8.8576,2.5504,0;6.3067,3.4944,0;6.4159,2.8606,0;9.1458,3.3299,0;9.0395,3.9631,0;7.0882,4.6852,0;6.5953,4.2737,0;7.5475,2.0039,0;4.8175,5.9598,0;3.8786,6.3041,0;4.1759,5.6625,0;6.1082,1.1724,0;5.612,2.0406,0;

Duplicates CHEMBL5188963

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188963.sdf

Formula	C₂₆H₂₄F₄N₂O₃
MW	488.49
InChIKey	USHOAJKVABUVIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.58
logP	6.0732
PSA	51.66
MR	125.619
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.83152
PM7_Total_Energy_ev	-6638.16986
PM7_Electronic_Energy_ev	-54093.46313
PM7_Dipole_Debye	3.70001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.173
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	464.79
PM7_COSMO_Volue_cubic_ang	557.83
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	9.173
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-5.224
PM7_Electronigativity_ev	5.224
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.455327424664472
OPENEYE_Name	(2-fluoro-5-methoxy-phenyl)-[4-[[3-[[4-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methyl]-1-piperidyl]methanone
SMILES	c1cc(cc(c1)Oc2cc(ccn2)C(F)(F)F)CC3CCN(CC3)C(=O)c4cc(ccc4F)OC
Canonical_SMILES	COc1ccc(c(c1)C(=O)N1CCC(CC1)Cc1cccc(c1)Oc1nccc(c1)C(F)(F)F)F
InChI	1/C26H24F4N2O3/c1-34-20-5-6-23(27)22(16-20)25(33)32-11-8-17(9-12-32)13-18-3-2-4-21(14-18)35-24-15-19(7-10-31-24)26(28,29)30/h2-7,10,14-17H,8-9,11-13H2,1H3
InChI_3D	1S/C26H24F4N2O3/c1-34-20-5-6-23(27)22(16-20)25(33)32-11-8-17(9-12-32)13-18-3-2-4-21(14-18)35-24-15-19(7-10-31-24)26(28,29)30/h2-7,10,14-17H,8-9,11-13H2,1H3
AuxInfo	1/0/N:24,1,2,3,4,5,6,19,20,10,21,22,25,8,9,7,23,12,13,14,15,11,16,17,18,26,32,33,34,35,27,28,29,31,30/E:(8,9)(11,12)(28,29,30)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;d6;s7;s2d8;s6d9;s4d7;d3s8;s5d11;s9;s11;;;s19;s20;s19s20;;s12s23;s13;s10d17;s18s21s22;d18;s15s17;s14s24;s16;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;/rC:4.12,-.3896,0;4.986,.1103,0;3.2509,.1155,0;6.0191,8.1819,0;7.0095,8.3541,0;-.8675,.4975,0;6.3163,6.4726,0;4.1228,1.6155,0;.8675,.4975,0;-.8675,1.5027,0;7.3066,6.6447,0;4.9919,1.1104,0;;5.6775,7.2421,0;3.248,1.1207,0;7.6582,7.5864,0;.8675,1.5027,0;8.4243,5.2981,0;8.3657,2.6404,0;6.7386,3.2425,0;8.7146,3.5831,0;7.0874,4.1852,0;7.3795,2.4749,0;4.348,6.1319,0;5.8601,1.6065,0;0,-1,0;0,2.0104,0;8.0772,4.3603,0;9.41,5.4665,0;1.735,2.0001,0;4.6923,7.0708,0;8.6435,7.7576,0;1,-1,0;-1,-1,0;0,-2,0;4.1192,-.8896,0;5.4183,-.1409,0;2.8179,-.1345,0;5.6981,8.5653,0;7.1802,8.824,0;-1.3001,.2469,0;6.1434,6.0034,0;4.1258,2.1155,0;1.3001,.2469,0;-1.3012,1.7514,0;8.3621,2.1404,0;8.8576,2.5504,0;6.3067,3.4944,0;6.4159,2.8606,0;9.1458,3.3299,0;9.0395,3.9631,0;7.0882,4.6852,0;6.5953,4.2737,0;7.5475,2.0039,0;4.8175,5.9598,0;3.8786,6.3041,0;4.1759,5.6625,0;6.1082,1.1724,0;5.612,2.0406,0;
Duplicates	CHEMBL5188963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188963.sdf