CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186851_p7 (2528722)

Formula C₂₆H₂₆FN₆O₂

MW 473.53

InChIKey YBCRJGHZTCTCIO-BNGCWVGNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.8037

PSA 87.58

MR 140.176

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.03822

PM7_Total_Energy_ev -5709.22691

PM7_Electronic_Energy_ev -53005.93307

PM7_Dipole_Debye 31.03874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev -3.941

PM7_COSMO_Area_square_ang 449.22

PM7_COSMO_Volue_cubic_ang 560.98

PM7_Electron_Affinity_ev 3.941

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 6.098

PM7_Global_Hardness_ev 3.049

PM7_Global_Softness_ev 0.3279763857002296

PM7_Chemical_Potential_ev -6.99

PM7_Electronigativity_ev 6.99

PM7_Back_Donation_Energy_ev -0.76225

PM7_Electrophilicity_ev 8.012479501475894

OPENEYE_Name 7-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1F)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)/p+1/fC26H26FN6O2/h28-29,32H/q+1

InChI_3D 1S/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)/p+1

AuxInfo 1/1/N:26,1,2,5,20,4,3,21,6,8,24,25,22,23,7,11,13,9,15,12,19,14,10,16,17,18,35,29,32,27,28,31,30,33,34/E:(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3;s4d7;d5s10;s7d12;d9;s9;;s10;s11;s19s20;;;s22;s23;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;s31;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-2.6859,-4.3181,0;-2.6917,-3.3181,0;-3.5567,1.1937,0;;-4.4268,-3.3231,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.555,-4.8232,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-4.4299,-4.3282,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-4.4137,-6.3258,0;-2.679,-6.3157,0;-4.4079,-7.3309,0;-2.6731,-7.3208,0;-4.6572,-9.1782,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5492,-5.8232,0;-3.5376,-7.8333,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-5.2945,-4.8307,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-2.2519,-4.5662,0;-2.2594,-3.0668,0;-3.5558,.6937,0;.1545,.4755,0;-4.8598,-3.0731,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-4.5866,-5.8566,0;-4.9057,-6.415,0;-2.186,-6.3992,0;-2.5115,-5.8446,0;-4.9006,-7.2459,0;-4.578,-7.801,0;-2.4976,-7.789,0;-2.1814,-7.2302,0;-5.0415,-8.8583,0;-4.273,-9.4982,0;-4.9771,-9.5625,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.2132,-8.2138,0;

Duplicates CHEMBL5186851_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p7.sdf

Formula	C₂₆H₂₆FN₆O₂
MW	473.53
InChIKey	YBCRJGHZTCTCIO-BNGCWVGNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.8037
PSA	87.58
MR	140.176
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.03822
PM7_Total_Energy_ev	-5709.22691
PM7_Electronic_Energy_ev	-53005.93307
PM7_Dipole_Debye	31.03874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	-3.941
PM7_COSMO_Area_square_ang	449.22
PM7_COSMO_Volue_cubic_ang	560.98
PM7_Electron_Affinity_ev	3.941
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	6.098
PM7_Global_Hardness_ev	3.049
PM7_Global_Softness_ev	0.3279763857002296
PM7_Chemical_Potential_ev	-6.99
PM7_Electronigativity_ev	6.99
PM7_Back_Donation_Energy_ev	-0.76225
PM7_Electrophilicity_ev	8.012479501475894
OPENEYE_Name	7-[[2-[3-fluoro-4-(4-methylpiperazin-4-ium-1-yl)anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)F)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1F)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)/p+1/fC26H26FN6O2/h28-29,32H/q+1
InChI_3D	1S/C26H25FN6O2/c1-32-11-13-33(14-12-32)20-7-6-17(15-19(20)27)29-26-30-24-18(9-10-28-24)25(31-26)35-22-4-2-3-16-5-8-21(34)23(16)22/h2-4,6-7,9-10,15H,5,8,11-14H2,1H3,(H2,28,29,30,31)/p+1
AuxInfo	1/1/N:26,1,2,5,20,4,3,21,6,8,24,25,22,23,7,11,13,9,15,12,19,14,10,16,17,18,35,29,32,27,28,31,30,33,34/E:(11,12)(13,14)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s3;s4d7;d5s10;s7d12;d9;s9;;s10;s11;s19s20;;;s22;s23;;s16d18;d17s18;s8s16;s12s22s23;s24s25s26;s13s18;d19;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s29;s32;s31;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-2.6859,-4.3181,0;-2.6917,-3.3181,0;-3.5567,1.1937,0;;-4.4268,-3.3231,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-3.555,-4.8232,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-4.4299,-4.3282,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-4.4137,-6.3258,0;-2.679,-6.3157,0;-4.4079,-7.3309,0;-2.6731,-7.3208,0;-4.6572,-9.1782,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5492,-5.8232,0;-3.5376,-7.8333,0;-3.5591,-1.818,0;-.9621,3.1638,0;-1.8258,1.1969,0;-5.2945,-4.8307,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-2.2519,-4.5662,0;-2.2594,-3.0668,0;-3.5558,.6937,0;.1545,.4755,0;-4.8598,-3.0731,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-4.5866,-5.8566,0;-4.9057,-6.415,0;-2.186,-6.3992,0;-2.5115,-5.8446,0;-4.9006,-7.2459,0;-4.578,-7.801,0;-2.4976,-7.789,0;-2.1814,-7.2302,0;-5.0415,-8.8583,0;-4.273,-9.4982,0;-4.9771,-9.5625,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.2132,-8.2138,0;
Duplicates	CHEMBL5186851_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186851_p7.sdf