CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187143_p7 (2529039)

Formula C₂₄H₂₅F₄N₆O

MW 489.5

InChIKey XNQKGFYZTFZFQK-JRUICPRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 5.5519

PSA 95.55

MR 128.118

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.49531

PM7_Total_Energy_ev -6554.24798

PM7_Electronic_Energy_ev -56344.15737

PM7_Dipole_Debye 24.24458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.15

PM7_LUMO_Energy_ev -3.786

PM7_COSMO_Area_square_ang 451.01

PM7_COSMO_Volue_cubic_ang 563.09

PM7_Electron_Affinity_ev 3.786

PM7_Ionization_Energy_ev 11.15

PM7_Energy_Gap_ev 7.364

PM7_Global_Hardness_ev 3.682

PM7_Global_Softness_ev 0.27159152634437805

PM7_Chemical_Potential_ev -7.468

PM7_Electronigativity_ev 7.468

PM7_Back_Donation_Energy_ev -0.9205

PM7_Electrophilicity_ev 7.573468766974471

OPENEYE_Name 3-[[4-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-~{N}-[(3~{R})-piperidin-1-ium-3-yl]benzamide

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)C(F)(F)F)C(=O)NC4CCC[NH2+]C4

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1C(F)(F)F)Nc1cccc(c1)C(=O)N[C@@H]1CCC[NH2+]C1

InChI 1/C24H24F4N6O/c25-17-6-1-4-15(10-17)12-30-21-20(24(26,27)28)14-31-23(34-21)33-18-7-2-5-16(11-18)22(35)32-19-8-3-9-29-13-19/h1-2,4-7,10-11,14,19,29H,3,8-9,12-13H2,(H,32,35)(H2,30,31,33,34)/p+1/fC24H25F4N6O/h29-30,32-33H/q+1

InChI_3D 1S/C24H24F4N6O/c25-17-6-1-4-15(10-17)12-30-21-20(24(26,27)28)14-31-23(34-21)33-18-7-2-5-16(11-18)22(35)32-19-8-3-9-29-13-19/h1-2,4-7,10-11,14,19,29H,3,8-9,12-13H2,(H,32,35)(H2,30,31,33,34)/p+1/t19-/m1/s1

AuxInfo 1/1/N:2,1,18,4,3,6,5,19,20,8,7,23,21,9,11,10,14,13,22,12,15,17,16,24,32,33,34,35,27,29,25,30,28,26,31/E:(26,27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d9;d5s7;d6s8;s12;;s10;;s18;s18;;s19s21;s11;s12;s9d16;d15s16;s20s21;s13s16;s15s23;s17s22;d17;s14;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s27;s28;s29;s30;s27;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;;3.4668,1.0001,0;3.4691,-4.0092,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;1.7334,-1.9976,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;7.3038,5.0727,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;6.9428,.9824,0;3.4706,-5.0092,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-2.3797,-1.3783,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;1.4834,-2.4306,0;1.9834,-1.5646,0;7.3075,5.5727,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;6.8117,5.1612,0;

Duplicates CHEMBL5187143_p7;CHEMBL5199114_p7;CHEMBL5205366_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187143_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187143_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187143_p7.sdf

Formula	C₂₄H₂₅F₄N₆O
MW	489.5
InChIKey	XNQKGFYZTFZFQK-JRUICPRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	5.5519
PSA	95.55
MR	128.118
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.49531
PM7_Total_Energy_ev	-6554.24798
PM7_Electronic_Energy_ev	-56344.15737
PM7_Dipole_Debye	24.24458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.15
PM7_LUMO_Energy_ev	-3.786
PM7_COSMO_Area_square_ang	451.01
PM7_COSMO_Volue_cubic_ang	563.09
PM7_Electron_Affinity_ev	3.786
PM7_Ionization_Energy_ev	11.15
PM7_Energy_Gap_ev	7.364
PM7_Global_Hardness_ev	3.682
PM7_Global_Softness_ev	0.27159152634437805
PM7_Chemical_Potential_ev	-7.468
PM7_Electronigativity_ev	7.468
PM7_Back_Donation_Energy_ev	-0.9205
PM7_Electrophilicity_ev	7.573468766974471
OPENEYE_Name	3-[[4-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-~{N}-[(3~{R})-piperidin-1-ium-3-yl]benzamide
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)C(F)(F)F)C(=O)NC4CCC[NH2+]C4
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1C(F)(F)F)Nc1cccc(c1)C(=O)N[C@@H]1CCC[NH2+]C1
InChI	1/C24H24F4N6O/c25-17-6-1-4-15(10-17)12-30-21-20(24(26,27)28)14-31-23(34-21)33-18-7-2-5-16(11-18)22(35)32-19-8-3-9-29-13-19/h1-2,4-7,10-11,14,19,29H,3,8-9,12-13H2,(H,32,35)(H2,30,31,33,34)/p+1/fC24H25F4N6O/h29-30,32-33H/q+1
InChI_3D	1S/C24H24F4N6O/c25-17-6-1-4-15(10-17)12-30-21-20(24(26,27)28)14-31-23(34-21)33-18-7-2-5-16(11-18)22(35)32-19-8-3-9-29-13-19/h1-2,4-7,10-11,14,19,29H,3,8-9,12-13H2,(H,32,35)(H2,30,31,33,34)/p+1/t19-/m1/s1
AuxInfo	1/1/N:2,1,18,4,3,6,5,19,20,8,7,23,21,9,11,10,14,13,22,12,15,17,16,24,32,33,34,35,27,29,25,30,28,26,31/E:(26,27,28)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d9;d5s7;d6s8;s12;;s10;;s18;s18;;s19s21;s11;s12;s9d16;d15s16;s20s21;s13s16;s15s23;s17s22;d17;s14;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s27;s28;s29;s30;s27;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;;3.4668,1.0001,0;3.4691,-4.0092,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;1.7334,-1.9976,0;-1.5143,-.8771,0;.8674,1.5126,0;1.7348,0,0;7.3038,5.0727,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;6.9428,.9824,0;3.4706,-5.0092,0;-1.0131,-1.7424,0;-2.0155,-.0118,0;-2.3797,-1.3783,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;1.4834,-2.4306,0;1.9834,-1.5646,0;7.3075,5.5727,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;6.8117,5.1612,0;
Duplicates	CHEMBL5187143_p7;CHEMBL5199114_p7;CHEMBL5205366_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187143_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187143_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187143_p7.sdf