CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198698 (2541621)

Formula C₂₃H₁₆FN₃O

MW 369.4

InChIKey AXKLBHOPXDGYOK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.3938

PSA 50.94

MR 108.754

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.85953

PM7_Total_Energy_ev -4359.13318

PM7_Electronic_Energy_ev -34380.27606

PM7_Dipole_Debye 5.50396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 360.75

PM7_COSMO_Volue_cubic_ang 422.41

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.701

PM7_Global_Hardness_ev 3.8505

PM7_Global_Softness_ev 0.2597065316192702

PM7_Chemical_Potential_ev -4.9485

PM7_Electronigativity_ev 4.9485

PM7_Back_Donation_Energy_ev -0.962625

PM7_Electrophilicity_ev 3.1798016166731595

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

SMILES c1cc2c(cc1c3ccc(cc3)O)c4c(cn2)nc(n4c5ccc(cc5)F)C

Canonical_SMILES Oc1ccc(cc1)c1ccc2c(c1)c1c(cn2)nc(n1c1ccc(cc1)F)C

InChI 1/C23H16FN3O/c1-14-26-22-13-25-21-11-4-16(15-2-9-19(28)10-3-15)12-20(21)23(22)27(14)18-7-5-17(24)6-8-18/h2-13,28H,1H3

InChI_3D 1S/C23H16FN3O/c1-14-26-22-13-25-21-11-4-16(15-2-9-19(28)10-3-15)12-20(21)23(22)27(14)18-7-5-17(24)6-8-18/h2-13,28H,1H3

AuxInfo 1/0/N:23,2,3,1,9,10,5,6,7,8,4,11,12,22,14,15,21,19,20,13,16,17,18,28,24,25,26,27/E:(2,3)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;;d1;;;d2;s3;d5;s6;;;s11;s2d3;s1d11s14;s4s13;d12;d13s17;s5d6;s7d8;s9d10;;s22;s12d16;s17d22;s18s19s22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s27;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-2.6026,1.4981,0;-1.7394,3.0032,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;-2.6114,2.5033,0;.3067,5.3001,0;3.817,2.5999,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-3.4789,3.0007,0;-.36,6.0454,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-3.0341,1.2456,0;-1.7394,3.5032,0;-.4904,4.2395,0;1.4492,5.9747,0;.8679,2.0134,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.9112,2.7495,0;

Duplicates CHEMBL5198698

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198698.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198698.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198698.sdf

Formula	C₂₃H₁₆FN₃O
MW	369.4
InChIKey	AXKLBHOPXDGYOK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.3938
PSA	50.94
MR	108.754
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.85953
PM7_Total_Energy_ev	-4359.13318
PM7_Electronic_Energy_ev	-34380.27606
PM7_Dipole_Debye	5.50396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	360.75
PM7_COSMO_Volue_cubic_ang	422.41
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.701
PM7_Global_Hardness_ev	3.8505
PM7_Global_Softness_ev	0.2597065316192702
PM7_Chemical_Potential_ev	-4.9485
PM7_Electronigativity_ev	4.9485
PM7_Back_Donation_Energy_ev	-0.962625
PM7_Electrophilicity_ev	3.1798016166731595
OPENEYE_Name	4-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]phenol
SMILES	c1cc2c(cc1c3ccc(cc3)O)c4c(cn2)nc(n4c5ccc(cc5)F)C
Canonical_SMILES	Oc1ccc(cc1)c1ccc2c(c1)c1c(cn2)nc(n1c1ccc(cc1)F)C
InChI	1/C23H16FN3O/c1-14-26-22-13-25-21-11-4-16(15-2-9-19(28)10-3-15)12-20(21)23(22)27(14)18-7-5-17(24)6-8-18/h2-13,28H,1H3
InChI_3D	1S/C23H16FN3O/c1-14-26-22-13-25-21-11-4-16(15-2-9-19(28)10-3-15)12-20(21)23(22)27(14)18-7-5-17(24)6-8-18/h2-13,28H,1H3
AuxInfo	1/0/N:23,2,3,1,9,10,5,6,7,8,4,11,12,22,14,15,21,19,20,13,16,17,18,28,24,25,26,27/E:(2,3)(5,6)(7,8)(9,10)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;;d1;;;d2;s3;d5;s6;;;s11;s2d3;s1d11s14;s4s13;d12;d13s17;s5d6;s7d8;s9d10;;s22;s12d16;s17d22;s18s19s22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s27;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-2.6026,1.4981,0;-1.7394,3.0032,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;-2.6114,2.5033,0;.3067,5.3001,0;3.817,2.5999,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-3.4789,3.0007,0;-.36,6.0454,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-3.0341,1.2456,0;-1.7394,3.5032,0;-.4904,4.2395,0;1.4492,5.9747,0;.8679,2.0134,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.9112,2.7495,0;
Duplicates	CHEMBL5198698
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198698.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198698.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198698.sdf