CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185426_p0 (2527212)

Formula C₂₈H₃₂F₂N₆O₃

MW 538.6

InChIKey GZHOQLMULXEMDB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

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 2.21

logP 4.0706

PSA 83.06

MR 155.263

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.83003

PM7_Total_Energy_ev -6803.79756

PM7_Electronic_Energy_ev -66153.31862

PM7_Dipole_Debye 3.41884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.335

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 507.65

PM7_COSMO_Volue_cubic_ang 639.38

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.335

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.9680008518468037

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

SMILES c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCN(CC5)CC)F)OC)F

Canonical_SMILES CCN1CCN(CC1)Cc1cc(Nc2ncc(c(n2)c2ccc(cc2OC)F)F)cc2c1OCC(=O)N2CC

InChI 1/C28H32F2N6O3/c1-4-34-8-10-35(11-9-34)16-18-12-20(14-23-27(18)39-17-25(37)36(23)5-2)32-28-31-15-22(30)26(33-28)21-7-6-19(29)13-24(21)38-3/h6-7,12-15H,4-5,8-11,16-17H2,1-3H3,(H,31,32,33)/f/h32H

InChI_3D 1S/C28H32F2N6O3/c1-4-34-8-10-35(11-9-34)16-18-12-20(14-23-27(18)39-17-25(37)36(23)5-2)32-28-31-15-22(30)26(33-28)21-7-6-19(29)13-24(21)38-3/h6-7,12-15H,4-5,8-11,16-17H2,1-3H3,(H,31,32,33)

AuxInfo 1/1/N:24,23,25,28,27,2,1,21,22,19,20,3,5,4,6,26,18,8,13,10,7,14,9,12,17,15,11,16,38,39,29,34,30,33,32,31,35,37,36/E:(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;s19;s20;;;;s8;s23;s24;s6d16;d15s16;s9s17s27;s19s20s26;s21s22s28;s10s16;d17;s11s18;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s34;/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;.0005,4.0111,0;1.7353,4.0111,0;.0005,5.0162,0;1.7353,5.0162,0;2.6036,-2.4989,0;.8679,7.5237,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;.8679,6.5237,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;.8679,5.5237,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;-5.2006,.9847,0;-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;-.1696,3.5409,0;-.492,4.0975,0;2.2278,4.0975,0;1.9054,3.5409,0;-.4917,4.9284,0;-.1723,5.4854,0;1.9081,5.4854,0;2.2275,4.9284,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;1.3679,7.5237,0;.3679,7.5237,0;.8679,8.0237,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;1.3679,6.5237,0;.3679,6.5237,0;-.8646,-1.0013,0;

Duplicates CHEMBL5185426_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185426_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185426_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185426_p0.sdf

Formula	C₂₈H₃₂F₂N₆O₃
MW	538.6
InChIKey	GZHOQLMULXEMDB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
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	2.21
logP	4.0706
PSA	83.06
MR	155.263
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.83003
PM7_Total_Energy_ev	-6803.79756
PM7_Electronic_Energy_ev	-66153.31862
PM7_Dipole_Debye	3.41884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.335
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	507.65
PM7_COSMO_Volue_cubic_ang	639.38
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.335
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.9680008518468037
OPENEYE_Name	4-ethyl-8-[(4-ethylpiperazin-1-yl)methyl]-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-1,4-benzoxazin-3-one
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCN(CC5)CC)F)OC)F
Canonical_SMILES	CCN1CCN(CC1)Cc1cc(Nc2ncc(c(n2)c2ccc(cc2OC)F)F)cc2c1OCC(=O)N2CC
InChI	1/C28H32F2N6O3/c1-4-34-8-10-35(11-9-34)16-18-12-20(14-23-27(18)39-17-25(37)36(23)5-2)32-28-31-15-22(30)26(33-28)21-7-6-19(29)13-24(21)38-3/h6-7,12-15H,4-5,8-11,16-17H2,1-3H3,(H,31,32,33)/f/h32H
InChI_3D	1S/C28H32F2N6O3/c1-4-34-8-10-35(11-9-34)16-18-12-20(14-23-27(18)39-17-25(37)36(23)5-2)32-28-31-15-22(30)26(33-28)21-7-6-19(29)13-24(21)38-3/h6-7,12-15H,4-5,8-11,16-17H2,1-3H3,(H,31,32,33)
AuxInfo	1/1/N:24,23,25,28,27,2,1,21,22,19,20,3,5,4,6,26,18,8,13,10,7,14,9,12,17,15,11,16,38,39,29,34,30,33,32,31,35,37,36/E:(8,9)(10,11)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;s19;s20;;;;s8;s23;s24;s6d16;d15s16;s9s17s27;s19s20s26;s21s22s28;s10s16;d17;s11s18;s12s25;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s34;/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;.0005,4.0111,0;1.7353,4.0111,0;.0005,5.0162,0;1.7353,5.0162,0;2.6036,-2.4989,0;.8679,7.5237,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;.8679,6.5237,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;.8679,5.5237,0;-.8653,-.5013,0;4.3408,-.4978,0;2.6012,1.5123,0;-5.2006,.9847,0;-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;-.1696,3.5409,0;-.492,4.0975,0;2.2278,4.0975,0;1.9054,3.5409,0;-.4917,4.9284,0;-.1723,5.4854,0;1.9081,5.4854,0;2.2275,4.9284,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;1.3679,7.5237,0;.3679,7.5237,0;.8679,8.0237,0;-6.3168,1.0485,0;-5.8194,1.916,0;-6.5018,1.731,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;1.3679,6.5237,0;.3679,6.5237,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5185426_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185426_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185426_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185426_p0.sdf