CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196054_s0_p7 (2538813)

Formula C₂₈H₃₃F₂N₆O₃

MW 539.61

InChIKey YAAYHLMEILEMJC-OCDHOZGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.44

logP 2.714

PSA 84.26

MR 152.605

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.28273

PM7_Total_Energy_ev -6811.303

PM7_Electronic_Energy_ev -68452.64916

PM7_Dipole_Debye 11.90464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.661

PM7_LUMO_Energy_ev -3.335

PM7_COSMO_Area_square_ang 491.28

PM7_COSMO_Volue_cubic_ang 646.81

PM7_Electron_Affinity_ev 3.335

PM7_Ionization_Energy_ev 10.661

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -6.998

PM7_Electronigativity_ev 6.998

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 6.684685230685231

OPENEYE_Name [(1~{R},3~{S})-1-[[4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-3-oxo-1,4-benzoxazin-8-yl]methyl]pyrrolidin-3-yl]-dimethyl-ammonium

SMILES c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCC(C5)[NH+](C)C)F)OC)F

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2CN1CC[C@@H](C1)[NH+](C)C

InChI 1/C28H32F2N6O3/c1-5-36-23-12-19(10-17(27(23)39-16-25(36)37)14-35-9-8-20(15-35)34(2)3)32-28-31-13-22(30)26(33-28)21-7-6-18(29)11-24(21)38-4/h6-7,10-13,20H,5,8-9,14-16H2,1-4H3,(H,31,32,33)/p+1/fC28H33F2N6O3/h32,34H/q+1

InChI_3D 1S/C28H32F2N6O3/c1-5-36-23-12-19(10-17(27(23)39-16-25(36)37)14-35-9-8-20(15-35)34(2)3)32-28-31-13-22(30)26(33-28)21-7-6-18(29)11-24(21)38-4/h6-7,10-13,20H,5,8-9,14-16H2,1-4H3,(H,31,32,33)/p+1/t20-/m0/s1

AuxInfo 1/1/N:23,24,25,26,28,2,1,19,20,3,5,4,6,27,21,18,8,13,10,22,7,14,9,12,17,15,11,16,38,39,29,33,30,34,32,31,35,37,36/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;s19;;s19s21;;;;;s8;s23;s6d16;d15s16;s9s17s28;s20s21s27;s10s16;s22s24s25;d17;s11s18;s12s26;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;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;1.3711,5.0553,0;1.6761,4.1031,0;.0563,4.1055,0;.3696,5.0569,0;2.6036,-2.4989,0;-1.1301,6.4036,0;-2.3185,5.6371,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;-1.341,5.4261,0;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;1.32,5.5527,0;1.8605,5.1577,0;2.1333,4.3055,0;1.9261,3.67,0;-.1948,3.6732,0;-.3998,4.3104,0;.423,5.554,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-1.6188,6.5091,0;-.6413,6.2981,0;-1.0246,6.8923,0;-2.424,5.1483,0;-2.2131,6.1258,0;-2.8073,5.7425,0;-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;-.8646,-1.0013,0;-1.4465,4.9373,0;

Duplicates CHEMBL5196054_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196054_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196054_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196054_s0_p7.sdf

Formula	C₂₈H₃₃F₂N₆O₃
MW	539.61
InChIKey	YAAYHLMEILEMJC-OCDHOZGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.44
logP	2.714
PSA	84.26
MR	152.605
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.28273
PM7_Total_Energy_ev	-6811.303
PM7_Electronic_Energy_ev	-68452.64916
PM7_Dipole_Debye	11.90464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.661
PM7_LUMO_Energy_ev	-3.335
PM7_COSMO_Area_square_ang	491.28
PM7_COSMO_Volue_cubic_ang	646.81
PM7_Electron_Affinity_ev	3.335
PM7_Ionization_Energy_ev	10.661
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-6.998
PM7_Electronigativity_ev	6.998
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	6.684685230685231
OPENEYE_Name	[(1~{R},3~{S})-1-[[4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-3-oxo-1,4-benzoxazin-8-yl]methyl]pyrrolidin-3-yl]-dimethyl-ammonium
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)CN5CCC(C5)[NH+](C)C)F)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2CN1CC[C@@H](C1)[NH+](C)C
InChI	1/C28H32F2N6O3/c1-5-36-23-12-19(10-17(27(23)39-16-25(36)37)14-35-9-8-20(15-35)34(2)3)32-28-31-13-22(30)26(33-28)21-7-6-18(29)11-24(21)38-4/h6-7,10-13,20H,5,8-9,14-16H2,1-4H3,(H,31,32,33)/p+1/fC28H33F2N6O3/h32,34H/q+1
InChI_3D	1S/C28H32F2N6O3/c1-5-36-23-12-19(10-17(27(23)39-16-25(36)37)14-35-9-8-20(15-35)34(2)3)32-28-31-13-22(30)26(33-28)21-7-6-18(29)11-24(21)38-4/h6-7,10-13,20H,5,8-9,14-16H2,1-4H3,(H,31,32,33)/p+1/t20-/m0/s1
AuxInfo	1/1/N:23,24,25,26,28,2,1,19,20,3,5,4,6,27,21,18,8,13,10,22,7,14,9,12,17,15,11,16,38,39,29,33,30,34,32,31,35,37,36/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;s19;;s19s21;;;;;s8;s23;s6d16;d15s16;s9s17s28;s20s21s27;s10s16;s22s24s25;d17;s11s18;s12s26;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;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;1.3711,5.0553,0;1.6761,4.1031,0;.0563,4.1055,0;.3696,5.0569,0;2.6036,-2.4989,0;-1.1301,6.4036,0;-2.3185,5.6371,0;-6.0681,1.4822,0;.8679,2.5135,0;2.6037,-1.4989,0;-1.7306,1.0024,0;-2.6003,-.5089,0;2.6038,-.4989,0;.8679,3.5135,0;-.8653,-.5013,0;-1.341,5.4261,0;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;1.32,5.5527,0;1.8605,5.1577,0;2.1333,4.3055,0;1.9261,3.67,0;-.1948,3.6732,0;-.3998,4.3104,0;.423,5.554,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;-1.6188,6.5091,0;-.6413,6.2981,0;-1.0246,6.8923,0;-2.424,5.1483,0;-2.2131,6.1258,0;-2.8073,5.7425,0;-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;-.8646,-1.0013,0;-1.4465,4.9373,0;
Duplicates	CHEMBL5196054_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196054_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196054_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196054_s0_p7.sdf