CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186365_p7 (2528221)

Formula C₂₇H₃₃F₂N₆O₃

MW 527.6

InChIKey QPLPUYOXFJFKJQ-OCOVBEMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 2

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 2.38

logP 2.6336

PSA 84.26

MR 145.997

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.41077

PM7_Total_Energy_ev -6688.46282

PM7_Electronic_Energy_ev -66700.42456

PM7_Dipole_Debye 7.86718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.205

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 481.3

PM7_COSMO_Volue_cubic_ang 636.96

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 11.205

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -7.479

PM7_Electronigativity_ev 7.479

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 7.506097826086957

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

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

Canonical_SMILES CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2C[N@H+](CCN(C)C)C

InChI 1/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)/p+1/fC27H33F2N6O3/h31,34H/q+1

InChI_3D 1S/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)/p+1

AuxInfo 1/1/N:19,20,21,22,23,25,2,1,26,27,3,5,4,6,24,18,8,13,10,7,14,9,12,17,15,11,16,37,38,28,31,29,32,33,30,34,36,35/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;;;;s8;s19;;s26;s6d16;d15s16;s9s17s25;s10s16;s20s21s26;s22s24s27;d17;s11s18;s12s23;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s33;/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;.0019,7.0135,0;1.7339,7.0135,0;1.8679,3.5135,0;-5.1947,3.0001,0;.8679,2.5135,0;2.6037,-1.4989,0;.8679,5.5135,0;.8679,4.5135,0;-2.6002,-.5088,0;-1.7306,1.0026,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,6.5135,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-4.3287,2.5001,0;-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;-.2481,6.5805,0;.2519,7.4465,0;-.4311,7.2635,0;1.4839,7.4465,0;1.9839,6.5805,0;2.1669,7.2635,0;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;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;.3679,5.5135,0;1.3679,5.5135,0;1.3679,4.5135,0;.3679,4.5135,0;-.8646,-1.0013,0;.3679,3.5135,0;

Duplicates CHEMBL5186365_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p7.sdf

Formula	C₂₇H₃₃F₂N₆O₃
MW	527.6
InChIKey	QPLPUYOXFJFKJQ-OCOVBEMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	2
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	2.38
logP	2.6336
PSA	84.26
MR	145.997
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.41077
PM7_Total_Energy_ev	-6688.46282
PM7_Electronic_Energy_ev	-66700.42456
PM7_Dipole_Debye	7.86718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.205
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	481.3
PM7_COSMO_Volue_cubic_ang	636.96
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	11.205
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-7.479
PM7_Electronigativity_ev	7.479
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	7.506097826086957
OPENEYE_Name	(~{R})-2-(dimethylamino)ethyl-[[4-ethyl-6-[[5-fluoro-4-(4-fluoro-2-methoxy-phenyl)pyrimidin-2-yl]amino]-3-oxo-1,4-benzoxazin-8-yl]methyl]-methyl-ammonium
SMILES	c1cc(cc(c1c2c(cnc(n2)Nc3cc(c4c(c3)N(C(=O)CO4)CC)C[NH+](C)CCN(C)C)F)OC)F
Canonical_SMILES	CCN1C(=O)COc2c1cc(Nc1ncc(c(n1)c1ccc(cc1OC)F)F)cc2C[N@H+](CCN(C)C)C
InChI	1/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)/p+1/fC27H33F2N6O3/h31,34H/q+1
InChI_3D	1S/C27H32F2N6O3/c1-6-35-22-13-19(11-17(26(22)38-16-24(35)36)15-34(4)10-9-33(2)3)31-27-30-14-21(29)25(32-27)20-8-7-18(28)12-23(20)37-5/h7-8,11-14H,6,9-10,15-16H2,1-5H3,(H,30,31,32)/p+1
AuxInfo	1/1/N:19,20,21,22,23,25,2,1,26,27,3,5,4,6,24,18,8,13,10,7,14,9,12,17,15,11,16,37,38,28,31,29,32,33,30,34,36,35/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3;s4;s3d4;s8d9;s5d7;s2d5;d6;s7s14;;;s17;;;;;;s8;s19;;s26;s6d16;d15s16;s9s17s25;s10s16;s20s21s26;s22s24s27;d17;s11s18;s12s23;s13;s14;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s33;/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;.0019,7.0135,0;1.7339,7.0135,0;1.8679,3.5135,0;-5.1947,3.0001,0;.8679,2.5135,0;2.6037,-1.4989,0;.8679,5.5135,0;.8679,4.5135,0;-2.6002,-.5088,0;-1.7306,1.0026,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,6.5135,0;.8679,3.5135,0;4.3408,-.4978,0;2.6012,1.5123,0;-4.3287,2.5001,0;-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;-.2481,6.5805,0;.2519,7.4465,0;-.4311,7.2635,0;1.4839,7.4465,0;1.9839,6.5805,0;2.1669,7.2635,0;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;.3679,2.5135,0;1.3679,2.5135,0;2.1037,-1.4989,0;3.1037,-1.4989,0;.3679,5.5135,0;1.3679,5.5135,0;1.3679,4.5135,0;.3679,4.5135,0;-.8646,-1.0013,0;.3679,3.5135,0;
Duplicates	CHEMBL5186365_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186365_p7.sdf