CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191836_m1_p0 (2534175)

Formula C₂₂H₂₆F₄N₄O₂

MW 454.47

InChIKey HCPZGSLTHYYAJZ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.2966

PSA 57.7

MR 114.578

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.50041

PM7_Total_Energy_ev -6251.13207

PM7_Electronic_Energy_ev -50159.23999

PM7_Dipole_Debye 7.06428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.963

PM7_COSMO_Area_square_ang 438.02

PM7_COSMO_Volue_cubic_ang 532.62

PM7_Electron_Affinity_ev 0.963

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.643

PM7_Global_Hardness_ev 3.8215

PM7_Global_Softness_ev 0.2616773518251995

PM7_Chemical_Potential_ev -4.7845

PM7_Electronigativity_ev 4.7845

PM7_Back_Donation_Energy_ev -0.955375

PM7_Electrophilicity_ev 2.9950857320423916

OPENEYE_Name 1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea

SMILES c1cc(ccc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)OCC(F)(F)F

Canonical_SMILES CN1CCC(CC1)N(C(=O)NCc1ccc(cc1)OCC(F)(F)F)Cc1ccc(cn1)F

InChI 1/C22H26F4N4O2/c1-29-10-8-19(9-11-29)30(14-18-5-4-17(23)13-27-18)21(31)28-12-16-2-6-20(7-3-16)32-15-22(24,25)26/h2-7,13,19H,8-12,14-15H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C22H26F4N4O2/c1-29-10-8-19(9-11-29)30(14-18-5-4-17(23)13-27-18)21(31)28-12-16-2-6-20(7-3-16)32-15-22(24,25)26/h2-7,13,19H,8-12,14-15H2,1H3,(H,28,31)

AuxInfo 1/1/N:18,1,2,5,6,3,4,13,14,15,16,19,7,20,21,8,10,11,17,9,12,22,29,30,31,32,23,25,24,26,27,28/E:(2,3)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s21;s10;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-6.0593,.4899,0;-5.1873,-1.0101,0;-6.9283,-.0153,0;-6.0564,-1.5153,0;;-.8675,.4975,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.9313,-1.0204,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.2648,5.187,0;-3.5916,4.0691,0;-2.9124,5.9557,0;-4.2393,4.8379,0;-2.6077,4.2476,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;-8.6633,-1.0255,0;-9.5308,-.5281,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7958,-1.523,0;1.7328,-.0038,0;-9.0334,.3394,0;-10.0282,-1.3956,0;-10.3983,-.0306,0;-6.06,.9899,0;-4.7532,-1.2582,0;-7.3613,.2347,0;-6.0534,-2.0152,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8317,4.937,0;-1.9438,5.5703,0;-4.0239,3.8178,0;-3.4188,3.5999,0;-2.4794,6.2057,0;-3.0825,6.4259,0;-4.6738,5.0853,0;-4.5592,4.4536,0;-2.1152,4.1613,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.912,-1.4593,0;-8.4146,-.5918,0;-3.0303,.7463,0;

Duplicates CHEMBL5191836_m1_p0;CHEMBL5205903_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191836_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191836_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191836_m1_p0.sdf

Formula	C₂₂H₂₆F₄N₄O₂
MW	454.47
InChIKey	HCPZGSLTHYYAJZ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.2966
PSA	57.7
MR	114.578
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.50041
PM7_Total_Energy_ev	-6251.13207
PM7_Electronic_Energy_ev	-50159.23999
PM7_Dipole_Debye	7.06428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.963
PM7_COSMO_Area_square_ang	438.02
PM7_COSMO_Volue_cubic_ang	532.62
PM7_Electron_Affinity_ev	0.963
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.643
PM7_Global_Hardness_ev	3.8215
PM7_Global_Softness_ev	0.2616773518251995
PM7_Chemical_Potential_ev	-4.7845
PM7_Electronigativity_ev	4.7845
PM7_Back_Donation_Energy_ev	-0.955375
PM7_Electrophilicity_ev	2.9950857320423916
OPENEYE_Name	1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methyl-4-piperidyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
SMILES	c1cc(ccc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(cn3)F)OCC(F)(F)F
Canonical_SMILES	CN1CCC(CC1)N(C(=O)NCc1ccc(cc1)OCC(F)(F)F)Cc1ccc(cn1)F
InChI	1/C22H26F4N4O2/c1-29-10-8-19(9-11-29)30(14-18-5-4-17(23)13-27-18)21(31)28-12-16-2-6-20(7-3-16)32-15-22(24,25)26/h2-7,13,19H,8-12,14-15H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C22H26F4N4O2/c1-29-10-8-19(9-11-29)30(14-18-5-4-17(23)13-27-18)21(31)28-12-16-2-6-20(7-3-16)32-15-22(24,25)26/h2-7,13,19H,8-12,14-15H2,1H3,(H,28,31)
AuxInfo	1/1/N:18,1,2,5,6,3,4,13,14,15,16,19,7,20,21,8,10,11,17,9,12,22,29,30,31,32,23,25,24,26,27,28/E:(2,3)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s21;s10;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-6.0593,.4899,0;-5.1873,-1.0101,0;-6.9283,-.0153,0;-6.0564,-1.5153,0;;-.8675,.4975,0;.8675,1.5027,0;-5.1932,-.0101,0;-6.9313,-1.0204,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.2648,5.187,0;-3.5916,4.0691,0;-2.9124,5.9557,0;-4.2393,4.8379,0;-2.6077,4.2476,0;-4.5473,6.5498,0;-4.3286,.4925,0;-1.735,2.0001,0;-8.6633,-1.0255,0;-9.5308,-.5281,0;0,2.0104,0;-3.903,5.7851,0;-3.4641,.995,0;-2.6025,2.4976,0;-4.3345,2.4925,0;-7.7958,-1.523,0;1.7328,-.0038,0;-9.0334,.3394,0;-10.0282,-1.3956,0;-10.3983,-.0306,0;-6.06,.9899,0;-4.7532,-1.2582,0;-7.3613,.2347,0;-6.0534,-2.0152,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8317,4.937,0;-1.9438,5.5703,0;-4.0239,3.8178,0;-3.4188,3.5999,0;-2.4794,6.2057,0;-3.0825,6.4259,0;-4.6738,5.0853,0;-4.5592,4.4536,0;-2.1152,4.1613,0;-4.1649,6.872,0;-4.9297,6.2277,0;-4.8694,6.9322,0;-4.0774,.0602,0;-4.5799,.9248,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-8.912,-1.4593,0;-8.4146,-.5918,0;-3.0303,.7463,0;
Duplicates	CHEMBL5191836_m1_p0;CHEMBL5205903_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191836_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191836_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191836_m1_p0.sdf