CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192152_p7 (2534517)

Formula C₂₆H₃₃F₃N₇O₂

MW 532.59

InChIKey RFIXNAQCUHGCOB-OQOZEKCMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 3.9481

PSA 100.61

MR 145.669

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.25754

PM7_Total_Energy_ev -6922.44484

PM7_Electronic_Energy_ev -68753.94134

PM7_Dipole_Debye 14.97177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.321

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 462.28

PM7_COSMO_Volue_cubic_ang 639.57

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 10.321

PM7_Energy_Gap_ev 6.496

PM7_Global_Hardness_ev 3.248

PM7_Global_Softness_ev 0.3078817733990148

PM7_Chemical_Potential_ev -7.073

PM7_Electronigativity_ev 7.073

PM7_Back_Donation_Energy_ev -0.812

PM7_Electrophilicity_ev 7.70125138546798

OPENEYE_Name (4~{S})-4-(2,2-dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-2-one

SMILES c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C(F)(F)F)CN4C(=O)C[NH+](CC4)CC(C)(C)C

Canonical_SMILES OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C(F)(F)F)CN1CC[N@@H+](CC1=O)CC(C)(C)C

InChI 1/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)/p+1/fC26H33F3N7O2/h32,34H/q+1

InChI_3D 1S/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)/p+1

AuxInfo 1/1/N:18,19,20,1,2,3,5,17,16,22,24,4,6,21,7,15,23,8,9,11,10,12,14,13,26,25,36,37,38,27,28,33,29,32,31,30,35,34/E:(1,2,3)(27,28,29)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;;s9;;;s22;s10;s18s19s20s23;s5d13;d6;d12s13;s7s22s28;s14s16s21;s15s17s23;s11s13;d14;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s35;s32;/rC:.0021,-1.9989,0;-.0023,-2.9989,0;;1.7372,-2.0015,0;0,1.0051,0;4.382,1.403,0;3.57,.0039,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;-.0142,-6.7465,0;-.0186,-7.7516,0;1.7206,-6.7541,0;1.7162,-7.7592,0;-1.582,-11.1203,0;-1.6964,-9.7107,0;-.1724,-11.0059,0;.8598,-5.2527,0;4.9528,-1.123,0;-.2868,-9.5963,0;5.3568,-2.0377,0;2.607,-3.5079,0;-.9344,-10.3583,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8554,-6.2527,0;.8466,-8.2629,0;2.6023,1.5026,0;-.8773,-6.2415,0;5.7608,-2.9525,0;2.1057,-4.3732,0;3.1082,-2.6426,0;3.4723,-4.0091,0;-.4306,-1.7482,0;-.436,-3.2476,0;-.4327,-.2506,0;2.1698,-1.7508,0;-.4337,1.2538,0;4.4866,1.8919,0;3.1975,-.3296,0;-.5104,-7.6617,0;-.1935,-8.22,0;2.2127,-6.8427,0;1.8928,-6.2847,0;1.8869,-8.2292,0;2.2088,-7.6736,0;-1.201,-11.4441,0;-1.963,-10.7965,0;-1.9058,-11.5012,0;-1.3725,-9.3297,0;-2.0202,-10.0917,0;-2.0773,-9.3869,0;.1514,-10.6249,0;.2085,-11.3297,0;-.4962,-11.3869,0;.3598,-5.2505,0;1.3598,-5.2549,0;4.4954,-1.325,0;5.4102,-.921,0;-.6678,-9.2725,0;.0942,-9.9202,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;1.167,-8.6467,0;

Duplicates CHEMBL5192152_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p7.sdf

Formula	C₂₆H₃₃F₃N₇O₂
MW	532.59
InChIKey	RFIXNAQCUHGCOB-OQOZEKCMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	3.9481
PSA	100.61
MR	145.669
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.25754
PM7_Total_Energy_ev	-6922.44484
PM7_Electronic_Energy_ev	-68753.94134
PM7_Dipole_Debye	14.97177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.321
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	462.28
PM7_COSMO_Volue_cubic_ang	639.57
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	10.321
PM7_Energy_Gap_ev	6.496
PM7_Global_Hardness_ev	3.248
PM7_Global_Softness_ev	0.3078817733990148
PM7_Chemical_Potential_ev	-7.073
PM7_Electronigativity_ev	7.073
PM7_Back_Donation_Energy_ev	-0.812
PM7_Electrophilicity_ev	7.70125138546798
OPENEYE_Name	(4~{S})-4-(2,2-dimethylpropyl)-1-[[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-2-one
SMILES	c1cc(c(cc1c2ccnc(n2)Nc3cnn(c3)CCO)C(F)(F)F)CN4C(=O)C[NH+](CC4)CC(C)(C)C
Canonical_SMILES	OCCn1ncc(c1)Nc1nccc(n1)c1ccc(c(c1)C(F)(F)F)CN1CC[N@@H+](CC1=O)CC(C)(C)C
InChI	1/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)/p+1/fC26H33F3N7O2/h32,34H/q+1
InChI_3D	1S/C26H32F3N7O2/c1-25(2,3)17-34-8-9-35(23(38)16-34)14-19-5-4-18(12-21(19)26(27,28)29)22-6-7-30-24(33-22)32-20-13-31-36(15-20)10-11-37/h4-7,12-13,15,37H,8-11,14,16-17H2,1-3H3,(H,30,32,33)/p+1
AuxInfo	1/1/N:18,19,20,1,2,3,5,17,16,22,24,4,6,21,7,15,23,8,9,11,10,12,14,13,26,25,36,37,38,27,28,33,29,32,31,30,35,34/E:(1,2,3)(27,28,29)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;;s1d4;s2;s4d9;s6d7;s3s8;;;s14;;s16;;;;s9;;;s22;s10;s18s19s20s23;s5d13;d6;d12s13;s7s22s28;s14s16s21;s15s17s23;s11s13;d14;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s33;s35;s32;/rC:.0021,-1.9989,0;-.0023,-2.9989,0;;1.7372,-2.0015,0;0,1.0051,0;4.382,1.403,0;3.57,.0039,0;.8674,-1.4976,0;.8675,-3.5028,0;1.7417,-3.0066,0;3.4668,1.0001,0;.8674,-.4976,0;1.7348,1.0051,0;-.0142,-6.7465,0;-.0186,-7.7516,0;1.7206,-6.7541,0;1.7162,-7.7592,0;-1.582,-11.1203,0;-1.6964,-9.7107,0;-.1724,-11.0059,0;.8598,-5.2527,0;4.9528,-1.123,0;-.2868,-9.5963,0;5.3568,-2.0377,0;2.607,-3.5079,0;-.9344,-10.3583,0;.8674,1.5126,0;5.0528,.6608,0;1.7348,0,0;4.5488,-.2082,0;.8554,-6.2527,0;.8466,-8.2629,0;2.6023,1.5026,0;-.8773,-6.2415,0;5.7608,-2.9525,0;2.1057,-4.3732,0;3.1082,-2.6426,0;3.4723,-4.0091,0;-.4306,-1.7482,0;-.436,-3.2476,0;-.4327,-.2506,0;2.1698,-1.7508,0;-.4337,1.2538,0;4.4866,1.8919,0;3.1975,-.3296,0;-.5104,-7.6617,0;-.1935,-8.22,0;2.2127,-6.8427,0;1.8928,-6.2847,0;1.8869,-8.2292,0;2.2088,-7.6736,0;-1.201,-11.4441,0;-1.963,-10.7965,0;-1.9058,-11.5012,0;-1.3725,-9.3297,0;-2.0202,-10.0917,0;-2.0773,-9.3869,0;.1514,-10.6249,0;.2085,-11.3297,0;-.4962,-11.3869,0;.3598,-5.2505,0;1.3598,-5.2549,0;4.4954,-1.325,0;5.4102,-.921,0;-.6678,-9.2725,0;.0942,-9.9202,0;5.8142,-1.8357,0;4.8995,-2.2397,0;2.6037,2.0026,0;6.2579,-3.0062,0;1.167,-8.6467,0;
Duplicates	CHEMBL5192152_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192152_p7.sdf