CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189749 (2531865)

Formula C₂₅H₂₁FN₆O

MW 440.48

InChIKey XYVINBBELWEZDW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.3798

PSA 68.96

MR 128.048

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.59291

PM7_Total_Energy_ev -5230.24932

PM7_Electronic_Energy_ev -44987.85537

PM7_Dipole_Debye 4.36407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 426.18

PM7_COSMO_Volue_cubic_ang 499.36

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.558

PM7_Global_Hardness_ev 3.779

PM7_Global_Softness_ev 0.2646202699126753

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -0.94475

PM7_Electrophilicity_ev 3.171581899973538

OPENEYE_Name 4-[5-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]pyrimidin-2-yl]morpholine

SMILES c1cc2c(cc1c3cnc(nc3)N4CCOCC4)c5c(cn2)nc(n5c6ccc(cc6)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc(nc1)N1CCOCC1

InChI 1/C25H21FN6O/c1-16-30-23-15-27-22-7-2-17(18-13-28-25(29-14-18)31-8-10-33-11-9-31)12-21(22)24(23)32(16)20-5-3-19(26)4-6-20/h2-7,12-15H,8-11H2,1H3

InChI_3D 1S/C25H21FN6O/c1-16-30-23-15-27-22-7-2-17(18-13-28-25(29-14-18)31-8-10-33-11-9-31)12-21(22)24(23)32(16)20-5-3-19(26)4-6-20/h2-7,12-15H,8-11H2,1H3

AuxInfo 1/0/N:25,1,5,6,3,4,2,21,22,23,24,7,8,9,10,19,12,13,18,17,11,14,15,16,20,33,26,27,28,29,31,30,32/E:(3,4)(5,6)(8,9)(10,11)(13,14)(28,29)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s7;s1d7;d8s9s12;s2s11;d10;d11s15;s3d4;s5d6;;;;;s21;s22;s19;s10d14;s8d20;d9s20;s15d19;s16s17s19;s20s21s22;s23s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,1.5134,0;-1.7372,.9992,0;-.8717,2.5031,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;3.817,2.5999,0;-2.6068,2.5003,0;-4.3374,2.5002,0;-3.4679,4.0015,0;-5.2073,3.004,0;-4.3377,4.5053,0;4.3198,3.4643,0;2.6038,-.4989,0;-2.6111,1.4954,0;-1.7371,3.0042,0;4.224,1.6775,0;2.814,2.4976,0;-3.4722,3.0015,0;-5.2118,4.0091,0;-.36,6.0454,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8679,2.0134,0;-1.735,.4992,0;-.4391,2.7537,0;3.9079,-.2477,0;-4.0158,2.1173,0;-4.659,2.1173,0;-3.2958,4.471,0;-2.9758,3.9131,0;-5.378,2.534,0;-5.6999,3.0895,0;-4.6571,4.89,0;-4.015,4.8873,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;

Duplicates CHEMBL5189749

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189749.sdf

Formula	C₂₅H₂₁FN₆O
MW	440.48
InChIKey	XYVINBBELWEZDW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.3798
PSA	68.96
MR	128.048
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.59291
PM7_Total_Energy_ev	-5230.24932
PM7_Electronic_Energy_ev	-44987.85537
PM7_Dipole_Debye	4.36407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	426.18
PM7_COSMO_Volue_cubic_ang	499.36
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.558
PM7_Global_Hardness_ev	3.779
PM7_Global_Softness_ev	0.2646202699126753
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-0.94475
PM7_Electrophilicity_ev	3.171581899973538
OPENEYE_Name	4-[5-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]pyrimidin-2-yl]morpholine
SMILES	c1cc2c(cc1c3cnc(nc3)N4CCOCC4)c5c(cn2)nc(n5c6ccc(cc6)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc(nc1)N1CCOCC1
InChI	1/C25H21FN6O/c1-16-30-23-15-27-22-7-2-17(18-13-28-25(29-14-18)31-8-10-33-11-9-31)12-21(22)24(23)32(16)20-5-3-19(26)4-6-20/h2-7,12-15H,8-11H2,1H3
InChI_3D	1S/C25H21FN6O/c1-16-30-23-15-27-22-7-2-17(18-13-28-25(29-14-18)31-8-10-33-11-9-31)12-21(22)24(23)32(16)20-5-3-19(26)4-6-20/h2-7,12-15H,8-11H2,1H3
AuxInfo	1/0/N:25,1,5,6,3,4,2,21,22,23,24,7,8,9,10,19,12,13,18,17,11,14,15,16,20,33,26,27,28,29,31,30,32/E:(3,4)(5,6)(8,9)(10,11)(13,14)(28,29)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s7;s1d7;d8s9s12;s2s11;d10;d11s15;s3d4;s5d6;;;;;s21;s22;s19;s10d14;s8d20;d9s20;s15d19;s16s17s19;s20s21s22;s23s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,1.5134,0;-1.7372,.9992,0;-.8717,2.5031,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;3.817,2.5999,0;-2.6068,2.5003,0;-4.3374,2.5002,0;-3.4679,4.0015,0;-5.2073,3.004,0;-4.3377,4.5053,0;4.3198,3.4643,0;2.6038,-.4989,0;-2.6111,1.4954,0;-1.7371,3.0042,0;4.224,1.6775,0;2.814,2.4976,0;-3.4722,3.0015,0;-5.2118,4.0091,0;-.36,6.0454,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8679,2.0134,0;-1.735,.4992,0;-.4391,2.7537,0;3.9079,-.2477,0;-4.0158,2.1173,0;-4.659,2.1173,0;-3.2958,4.471,0;-2.9758,3.9131,0;-5.378,2.534,0;-5.6999,3.0895,0;-4.6571,4.89,0;-4.015,4.8873,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;
Duplicates	CHEMBL5189749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189749.sdf