CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191904_p0 (2534246)

Formula C₂₆H₃₅FN₄O₂

MW 454.59

InChIKey BQGLPDFQLBNUGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 3.4

logP 4.0242

PSA 48.91

MR 137.31

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.2087

PM7_Total_Energy_ev -5465.80405

PM7_Electronic_Energy_ev -50998.78357

PM7_Dipole_Debye 5.07505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 469.53

PM7_COSMO_Volue_cubic_ang 571.89

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.1881750310559007

OPENEYE_Name 4-(fluoromethyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-~{N}-(2-pyridyl)cyclohexanecarboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)CF)OC

Canonical_SMILES FC[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CCN1CCN(CC1)c1ccccc1OC

InChI 1/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3

InChI_3D 1S/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/t21-,22+

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,15,16,13,14,8,19,20,25,17,18,26,24,22,21,9,10,11,12,33,27,29,28,30,31,32/E:(9,10)(11,12)(14,15)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;;s13;s14;;;s17;s18;s12s13s14;s15s16;;s22;;s25;d8s11;s9s17s18;s19s20s25;s11s12s26;d12;s10s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:7.7897,-2.5281,0;8.6601,-2.0357,0;;-.8675,.4975,0;6.9252,-2.0255,0;8.6661,-1.0305,0;.8675,.4975,0;-.8675,1.5027,0;6.9311,-1.0203,0;7.8016,-.5177,0;.8675,1.5027,0;1.7379,3.0001,0;-.76,4.0524,0;.8715,4.6425,0;-1.1019,4.9976,0;.5296,5.5878,0;5.2004,-1.0176,0;6.0723,.4822,0;4.3315,-.5125,0;5.2033,.9873,0;.225,3.8796,0;-.4589,5.7701,0;8.6764,.9771,0;-1.9744,6.6451,0;3.4641,.995,0;2.5995,1.4976,0;0,2.0104,0;6.0665,-.5177,0;4.3286,.4925,0;1.735,2.0001,0;2.6054,3.4976,0;7.8075,.4823,0;-2.8404,7.1452,0;7.7868,-3.0281,0;9.0913,-2.2889,0;0,-.5,0;-1.3001,.2469,0;6.491,-2.2736,0;9.1013,-.7844,0;1.3001,.2469,0;-1.3012,1.7514,0;-.76,3.5524,0;-1.2525,3.966,0;1.3053,4.8912,0;1.1914,4.2582,0;-1.5349,4.7476,0;-1.4241,5.38,0;.5326,6.0878,0;1.0224,5.6727,0;5.5214,-1.401,0;4.8783,-1.4,0;6.2451,.9514,0;6.5642,.393,0;4.16,-.9821,0;3.839,-.4261,0;4.8845,1.3725,0;5.5266,1.3688,0;.0535,3.4099,0;-.286,6.2393,0;8.9239,.5427,0;8.429,1.4116,0;9.1109,1.2246,0;-2.2244,6.2121,0;-1.7244,7.0782,0;3.7154,1.4273,0;3.2128,.5628,0;2.8508,1.9299,0;2.3483,1.0653,0;

Duplicates CHEMBL5191904_p0;CHEMBL5192711_p0;CHEMBL5199056_p0;CHEMBL5222145_p0;CHEMBL5222183_p0;CHEMBL5222456_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p0.sdf

Formula	C₂₆H₃₅FN₄O₂
MW	454.59
InChIKey	BQGLPDFQLBNUGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	3.4
logP	4.0242
PSA	48.91
MR	137.31
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.2087
PM7_Total_Energy_ev	-5465.80405
PM7_Electronic_Energy_ev	-50998.78357
PM7_Dipole_Debye	5.07505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	469.53
PM7_COSMO_Volue_cubic_ang	571.89
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.1881750310559007
OPENEYE_Name	4-(fluoromethyl)-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-~{N}-(2-pyridyl)cyclohexanecarboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCN(c3ccccn3)C(=O)C4CCC(CC4)CF)OC
Canonical_SMILES	FC[C@@H]1CC[C@@H](CC1)C(=O)N(c1ccccn1)CCN1CCN(CC1)c1ccccc1OC
InChI	1/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3
InChI_3D	1S/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/t21-,22+
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,15,16,13,14,8,19,20,25,17,18,26,24,22,21,9,10,11,12,33,27,29,28,30,31,32/E:(9,10)(11,12)(14,15)(17,18)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;;s13;s14;;;s17;s18;s12s13s14;s15s16;;s22;;s25;d8s11;s9s17s18;s19s20s25;s11s12s26;d12;s10s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:7.7897,-2.5281,0;8.6601,-2.0357,0;;-.8675,.4975,0;6.9252,-2.0255,0;8.6661,-1.0305,0;.8675,.4975,0;-.8675,1.5027,0;6.9311,-1.0203,0;7.8016,-.5177,0;.8675,1.5027,0;1.7379,3.0001,0;-.76,4.0524,0;.8715,4.6425,0;-1.1019,4.9976,0;.5296,5.5878,0;5.2004,-1.0176,0;6.0723,.4822,0;4.3315,-.5125,0;5.2033,.9873,0;.225,3.8796,0;-.4589,5.7701,0;8.6764,.9771,0;-1.9744,6.6451,0;3.4641,.995,0;2.5995,1.4976,0;0,2.0104,0;6.0665,-.5177,0;4.3286,.4925,0;1.735,2.0001,0;2.6054,3.4976,0;7.8075,.4823,0;-2.8404,7.1452,0;7.7868,-3.0281,0;9.0913,-2.2889,0;0,-.5,0;-1.3001,.2469,0;6.491,-2.2736,0;9.1013,-.7844,0;1.3001,.2469,0;-1.3012,1.7514,0;-.76,3.5524,0;-1.2525,3.966,0;1.3053,4.8912,0;1.1914,4.2582,0;-1.5349,4.7476,0;-1.4241,5.38,0;.5326,6.0878,0;1.0224,5.6727,0;5.5214,-1.401,0;4.8783,-1.4,0;6.2451,.9514,0;6.5642,.393,0;4.16,-.9821,0;3.839,-.4261,0;4.8845,1.3725,0;5.5266,1.3688,0;.0535,3.4099,0;-.286,6.2393,0;8.9239,.5427,0;8.429,1.4116,0;9.1109,1.2246,0;-2.2244,6.2121,0;-1.7244,7.0782,0;3.7154,1.4273,0;3.2128,.5628,0;2.8508,1.9299,0;2.3483,1.0653,0;
Duplicates	CHEMBL5191904_p0;CHEMBL5192711_p0;CHEMBL5199056_p0;CHEMBL5222145_p0;CHEMBL5222183_p0;CHEMBL5222456_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191904_p0.sdf