CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197862_p7 (2540770)

Formula C₂₆H₃₀F₂N₅O₄

MW 514.55

InChIKey MRMIZTRXAITUEN-XDCSKBOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

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 2.13

logP 2.7184

PSA 90.25

MR 139.379

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.01185

PM7_Total_Energy_ev -6634.0621

PM7_Electronic_Energy_ev -63824.98711

PM7_Dipole_Debye 6.70812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.174

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 463.11

PM7_COSMO_Volue_cubic_ang 609.88

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 11.174

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -7.4655

PM7_Electronigativity_ev 7.4655

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 7.514317143049751

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

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

Canonical_SMILES COCC[N@H+](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)/p+1/fC26H30F2N5O4/h30,32H/q+1

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)/p+1

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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.7277,2.9977,0;-1.7262,4.0029,0;0,1.0056,0;.8679,-.4977,0;-3.4612,4.0053,0;-3.4668,-.0001,0;-2.5959,2.5014,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-3.4627,3.0001,0;-2.593,4.5118,0;-3.4654,1.005,0;-2.5973,1.5014,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;2.6036,-2.4989,0;1.8679,3.5135,0;-5.1947,3.0001,0;.8679,7.5135,0;.8679,2.5135,0;2.6037,-1.4989,0;.8679,4.5135,0;.8679,5.5135,0;-2.6002,-.5088,0;-1.7306,1.0026,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-4.3287,2.5001,0;.8679,6.5135,0;-2.5916,5.5118,0;-4.33,1.5075,0;-1.2954,2.7464,0;-1.2921,4.251,0;-.4337,1.2543,0;.8677,-.9977,0;-3.8946,4.2547,0;-3.9009,-.2482,0;3.6445,1.4777,0;3.966,.9214,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;1.8679,4.0135,0;1.8679,3.0135,0;2.3679,3.5135,0;-4.9447,3.4331,0;-5.4447,2.5671,0;-5.6277,3.2501,0;1.3679,7.5135,0;.8679,8.0135,0;.3679,7.5135,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;1.3679,4.5135,0;.3679,4.5135,0;.3679,5.5135,0;1.3679,5.5135,0;-.8646,-1.0013,0;.3679,3.5135,0;

Duplicates CHEMBL5197862_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p7.sdf

Formula	C₂₆H₃₀F₂N₅O₄
MW	514.55
InChIKey	MRMIZTRXAITUEN-XDCSKBOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
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	2.13
logP	2.7184
PSA	90.25
MR	139.379
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.01185
PM7_Total_Energy_ev	-6634.0621
PM7_Electronic_Energy_ev	-63824.98711
PM7_Dipole_Debye	6.70812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.174
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	463.11
PM7_COSMO_Volue_cubic_ang	609.88
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	11.174
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-7.4655
PM7_Electronigativity_ev	7.4655
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	7.514317143049751
OPENEYE_Name	(~{S})-[4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-3-oxo-1,4-benzoxazin-8-yl]methyl-(2-methoxyethyl)-methyl-ammonium
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)C[NH+](C)CCOC)F)OC)F
Canonical_SMILES	COCC[N@H+](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)/p+1/fC26H30F2N5O4/h30,32H/q+1
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)/p+1
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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:-1.7277,2.9977,0;-1.7262,4.0029,0;0,1.0056,0;.8679,-.4977,0;-3.4612,4.0053,0;-3.4668,-.0001,0;-2.5959,2.5014,0;.8679,1.5135,0;1.7371,0,0;;1.7358,1.0056,0;-3.4627,3.0001,0;-2.593,4.5118,0;-3.4654,1.005,0;-2.5973,1.5014,0;-1.732,-.0025,0;3.4748,.0023,0;3.4735,1.0079,0;2.6036,-2.4989,0;1.8679,3.5135,0;-5.1947,3.0001,0;.8679,7.5135,0;.8679,2.5135,0;2.6037,-1.4989,0;.8679,4.5135,0;.8679,5.5135,0;-2.6002,-.5088,0;-1.7306,1.0026,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-4.3287,2.5001,0;.8679,6.5135,0;-2.5916,5.5118,0;-4.33,1.5075,0;-1.2954,2.7464,0;-1.2921,4.251,0;-.4337,1.2543,0;.8677,-.9977,0;-3.8946,4.2547,0;-3.9009,-.2482,0;3.6445,1.4777,0;3.966,.9214,0;3.1036,-2.4989,0;2.1036,-2.4989,0;2.6036,-2.9989,0;1.8679,4.0135,0;1.8679,3.0135,0;2.3679,3.5135,0;-4.9447,3.4331,0;-5.4447,2.5671,0;-5.6277,3.2501,0;1.3679,7.5135,0;.8679,8.0135,0;.3679,7.5135,0;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;1.3679,4.5135,0;.3679,4.5135,0;.3679,5.5135,0;1.3679,5.5135,0;-.8646,-1.0013,0;.3679,3.5135,0;
Duplicates	CHEMBL5197862_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197862_p7.sdf