CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195259 (2537954)

Formula C₂₂H₂₄F₃N₇O

MW 459.48

InChIKey RUXWCAUASIOYJB-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 3.0844

PSA 79.18

MR 124.732

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.66098

PM7_Total_Energy_ev -6020.49388

PM7_Electronic_Energy_ev -48024.93902

PM7_Dipole_Debye 6.20914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 456.11

PM7_COSMO_Volue_cubic_ang 525.43

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.566

PM7_Electronigativity_ev 4.566

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 2.8334270182114705

OPENEYE_Name (4~{S})-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)CN(CC4)CC(F)(F)F

Canonical_SMILES Cn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CCN(CC1=O)CC(F)(F)F

InChI 1/C22H24F3N7O/c1-15-9-16(19-5-6-26-21(29-19)28-18-10-27-30(2)12-18)3-4-17(15)11-32-8-7-31(13-20(32)33)14-22(23,24)25/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,26,28,29)/f/h28H

InChI_3D 1S/C22H24F3N7O/c1-15-9-16(19-5-6-26-21(29-19)28-18-10-27-30(2)12-18)3-4-17(15)11-32-8-7-31(13-20(32)33)14-22(23,24)25/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,26,28,29)

AuxInfo 1/1/N:18,19,1,2,3,5,17,16,4,6,20,7,15,21,10,8,9,11,12,14,13,22,31,32,33,23,24,29,25,26,28,27,30/E:(23,24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;s9;;s21;s5d13;d6;d12s13;s7s19s24;s14s16s20;s15s17s21;s11s13;d14;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s29;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;1.7987,3.0937,0;3.4163,3.09,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;-.8722,-3.5079,0;3.7008,4.851,0;.8717,-4.5027,0;.8893,-8.5129,0;.8937,-9.5129,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;1.8937,-9.5085,0;-.1063,-9.5173,0;.8981,-10.5129,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;1.323,2.9398,0;3.8914,2.9341,0;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.3717,-4.5005,0;.3717,-4.5049,0;.3893,-8.5151,0;1.3893,-8.5107,0;3.0346,1.2513,0;

Duplicates CHEMBL5195259

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195259.sdf

Formula	C₂₂H₂₄F₃N₇O
MW	459.48
InChIKey	RUXWCAUASIOYJB-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	3.0844
PSA	79.18
MR	124.732
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.66098
PM7_Total_Energy_ev	-6020.49388
PM7_Electronic_Energy_ev	-48024.93902
PM7_Dipole_Debye	6.20914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	456.11
PM7_COSMO_Volue_cubic_ang	525.43
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.566
PM7_Electronigativity_ev	4.566
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	2.8334270182114705
OPENEYE_Name	(4~{S})-1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazin-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)C)C)CN4C(=O)CN(CC4)CC(F)(F)F
Canonical_SMILES	Cn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C)CN1CCN(CC1=O)CC(F)(F)F
InChI	1/C22H24F3N7O/c1-15-9-16(19-5-6-26-21(29-19)28-18-10-27-30(2)12-18)3-4-17(15)11-32-8-7-31(13-20(32)33)14-22(23,24)25/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,26,28,29)/f/h28H
InChI_3D	1S/C22H24F3N7O/c1-15-9-16(19-5-6-26-21(29-19)28-18-10-27-30(2)12-18)3-4-17(15)11-32-8-7-31(13-20(32)33)14-22(23,24)25/h3-6,9-10,12H,7-8,11,13-14H2,1-2H3,(H,26,28,29)
AuxInfo	1/1/N:18,19,1,2,3,5,17,16,4,6,20,7,15,21,10,8,9,11,12,14,13,22,31,32,33,23,24,29,25,26,28,27,30/E:(23,24,25)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;s10;;s9;;s21;s5d13;d6;d12s13;s7s19s24;s14s16s20;s15s17s21;s11s13;d14;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s29;/rC:1.7327,-1.9989,0;1.7371,-2.9989,0;;-.0024,-2.0015,0;0,1.0051,0;1.7987,3.0937,0;3.4163,3.09,0;.8674,-1.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;1.7457,-5.9965,0;1.7501,-7.0016,0;.0109,-6.0041,0;.0153,-7.0092,0;-.8722,-3.5079,0;3.7008,4.851,0;.8717,-4.5027,0;.8893,-8.5129,0;.8937,-9.5129,0;.8674,1.5126,0;2.106,4.0457,0;1.7348,0,0;3.1106,4.0438,0;.8761,-5.5027,0;.8849,-7.5129,0;2.6023,1.5026,0;2.6088,-5.4915,0;1.8937,-9.5085,0;-.1063,-9.5173,0;.8981,-10.5129,0;2.1654,-1.7482,0;2.1708,-3.2476,0;-.4327,-.2506,0;-.435,-1.7508,0;-.4337,1.2538,0;1.323,2.9398,0;3.8914,2.9341,0;2.2419,-6.9117,0;1.925,-7.47,0;-.4812,-6.0927,0;-.1613,-5.5347,0;-.1555,-7.4792,0;-.4773,-6.9236,0;-1.1228,-3.0752,0;-1.3048,-3.7585,0;-.6215,-3.9405,0;3.2972,5.1461,0;4.1044,4.5559,0;3.9959,5.2546,0;1.3717,-4.5005,0;.3717,-4.5049,0;.3893,-8.5151,0;1.3893,-8.5107,0;3.0346,1.2513,0;
Duplicates	CHEMBL5195259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195259.sdf