CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197862_p0 (2540769)

Formula C₂₆H₂₉F₂N₅O₄

MW 513.55

InChIKey MRMIZTRXAITUEN-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.13

logP 4.1355

PSA 89.05

MR 138.122

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.41282

PM7_Total_Energy_ev -6626.57144

PM7_Electronic_Energy_ev -60775.8293

PM7_Dipole_Debye 4.55377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 497.44

PM7_COSMO_Volue_cubic_ang 603.46

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 2.991001642935378

OPENEYE_Name 4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-[[2-methoxyethyl(methyl)amino]methyl]-1,4-benzoxazin-3-one

SMILES c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN(C)CCOC)F)OC)F

Canonical_SMILES COCCN(Cc1cc(Nc2ncc(c(n2)c2ccc(cc2OC)F)F)cc2c1OCC(=O)N2CC)C

InChI 1/C26H29F2N5O4/c1-5-33-21-12-18(10-16(14-32(2)8-9-35-3)25(21)37-15-23(33)34)30-26-29-13-20(28)24(31-26)19-7-6-17(27)11-22(19)36-4/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,29,30,31)/f/h30H

InChI_3D 1S/C26H29F2N5O4/c1-5-33-21-12-18(10-16(14-32(2)8-9-35-3)25(21)37-15-23(33)34)30-26-29-13-20(28)24(31-26)19-7-6-17(27)11-22(19)36-4/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,29,30,31)

AuxInfo 1/1/N:19,20,22,21,24,2,1,25,26,3,5,4,6,23,18,8,13,10,7,14,9,12,17,15,11,16,36,37,27,30,28,31,29,32,35,34,33/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;;;s8;s19;;s25;s6d16;d15s16;s9s17s24;s10s16;s20s23s25;d17;s11s18;s12s21;s22s26;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;0,1.0056,0;.8679,-.4977,0;-6.0661,-.5216,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-5.1977,-.0153,0;-6.0676,-1.5268,0;-3.4742,.9897,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;2.6036,-2.4989,0;1.7339,4.0135,0;-6.0681,1.4822,0;-2.5962,5.5135,0;.8679,2.5135,0;2.6037,-1.4989,0;.0019,4.0135,0;-.8642,4.5135,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-5.2006,.9847,0;-1.7302,5.0135,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-.4337,1.2543,0;.8677,-.9977,0;-6.4994,-.2722,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;1.4839,4.4465,0;1.9839,3.5805,0;2.1669,4.2635,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;-2.8462,5.0805,0;-2.3462,5.9465,0;-3.0292,5.7635,0;1.3679,2.5135,0;.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;.2519,4.4465,0;-.2481,3.5805,0;-1.1142,4.0805,0;-.6142,4.9465,0;-.8646,-1.0013,0;

Duplicates CHEMBL5197862_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p0.sdf

Formula	C₂₆H₂₉F₂N₅O₄
MW	513.55
InChIKey	MRMIZTRXAITUEN-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.13
logP	4.1355
PSA	89.05
MR	138.122
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.41282
PM7_Total_Energy_ev	-6626.57144
PM7_Electronic_Energy_ev	-60775.8293
PM7_Dipole_Debye	4.55377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	497.44
PM7_COSMO_Volue_cubic_ang	603.46
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	2.991001642935378
OPENEYE_Name	4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-8-[[2-methoxyethyl(methyl)amino]methyl]-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN(C)CCOC)F)OC)F
Canonical_SMILES	COCCN(Cc1cc(Nc2ncc(c(n2)c2ccc(cc2OC)F)F)cc2c1OCC(=O)N2CC)C
InChI	1/C26H29F2N5O4/c1-5-33-21-12-18(10-16(14-32(2)8-9-35-3)25(21)37-15-23(33)34)30-26-29-13-20(28)24(31-26)19-7-6-17(27)11-22(19)36-4/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,29,30,31)/f/h30H
InChI_3D	1S/C26H29F2N5O4/c1-5-33-21-12-18(10-16(14-32(2)8-9-35-3)25(21)37-15-23(33)34)30-26-29-13-20(28)24(31-26)19-7-6-17(27)11-22(19)36-4/h6-7,10-13H,5,8-9,14-15H2,1-4H3,(H,29,30,31)
AuxInfo	1/1/N:19,20,22,21,24,2,1,25,26,3,5,4,6,23,18,8,13,10,7,14,9,12,17,15,11,16,36,37,27,30,28,31,29,32,35,34,33/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;;;s8;s19;;s25;s6d16;d15s16;s9s17s24;s10s16;s20s23s25;d17;s11s18;s12s21;s22s26;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s30;/rC:-4.3237,-1.514,0;-5.192,-2.0204,0;0,1.0056,0;.8679,-.4977,0;-6.0661,-.5216,0;-2.606,1.4961,0;-4.3309,-.514,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-5.1977,-.0153,0;-6.0676,-1.5268,0;-3.4742,.9897,0;-3.4671,-.0102,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;2.6036,-2.4989,0;1.7339,4.0135,0;-6.0681,1.4822,0;-2.5962,5.5135,0;.8679,2.5135,0;2.6037,-1.4989,0;.0019,4.0135,0;-.8642,4.5135,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-5.2006,.9847,0;-1.7302,5.0135,0;-6.9315,-2.0306,0;-4.3431,1.4847,0;-3.8892,-1.7615,0;-5.1884,-2.5204,0;-.4337,1.2543,0;.8677,-.9977,0;-6.4994,-.2722,0;-2.6096,1.996,0;3.6445,1.4777,0;3.966,.9214,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;1.4839,4.4465,0;1.9839,3.5805,0;2.1669,4.2635,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;-2.8462,5.0805,0;-2.3462,5.9465,0;-3.0292,5.7635,0;1.3679,2.5135,0;.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;.2519,4.4465,0;-.2481,3.5805,0;-1.1142,4.0805,0;-.6142,4.9465,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5197862_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p0.sdf