CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188442_p0_t0 (2530418)

Formula C₂₄H₂₃FN₄O₂

MW 418.47

InChIKey FYHSDKCDJZHNOM-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.2097

PSA 63.27

MR 121.187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.24209

PM7_Total_Energy_ev -5057.30611

PM7_Electronic_Energy_ev -40889.45403

PM7_Dipole_Debye 1.81587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.993

PM7_COSMO_Area_square_ang 431.69

PM7_COSMO_Volue_cubic_ang 488.2

PM7_Electron_Affinity_ev 0.993

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.104765721292919

OPENEYE_Name 4-[[4-[7-(4-fluoro-2-methoxy-phenyl)-3~{H}-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine

SMILES c1cc(ccc1c2nc3c(ccnc3[nH]2)c4ccc(cc4OC)F)CN5CCOCC5

Canonical_SMILES COc1cc(F)ccc1c1ccnc2c1nc([nH]2)c1ccc(cc1)CN1CCOCC1

InChI 1/C24H23FN4O2/c1-30-21-14-18(25)6-7-19(21)20-8-9-26-24-22(20)27-23(28-24)17-4-2-16(3-5-17)15-29-10-12-31-13-11-29/h2-9,14H,10-13,15H2,1H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C24H23FN4O2/c1-30-21-14-18(25)6-7-19(21)20-8-9-26-24-22(20)27-23(28-24)17-4-2-16(3-5-17)15-29-10-12-31-13-11-29/h2-9,14H,10-13,15H2,1H3,(H,26,27,28)

AuxInfo 1/1/N:23,4,5,1,2,6,3,7,9,19,20,21,22,8,24,13,10,16,11,12,15,14,18,17,31,25,26,27,28,30,29/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s1d2;s3;s7s11;s4d5;d12;s8d11;s6d8;s14;s10;;;s19;s20;;s13;s9d17;s14d18;s17s18;s19s20s24;s21s22;s15s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;.0005,2.0054,0;5.7884,.364,0;5.7886,-1.371,0;.0005,3.0106,0;;1.7355,3.0106,0;0,-1.0058,0;4.2858,-.5035,0;.868,1.5079,0;.868,.5079,0;6.2962,-.5034,0;1.736,0,0;1.7355,2.0054,0;.868,3.5183,0;1.736,-1.0071,0;3.2858,-.5036,0;8.7936,.3642,0;8.7938,-1.3708,0;9.7989,.3643,0;9.799,-1.3707,0;3.4676,2.0029,0;7.2962,-.5034,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;8.2962,-.5033,0;10.3066,-.5032,0;2.6008,1.5041,0;.868,4.5183,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4321,1.7548,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4332,3.2593,0;-.4337,.2487,0;2.1692,3.2593,0;-.4327,-1.2564,0;8.3235,.5343,0;8.88,.8567,0;8.8801,-1.8633,0;8.3236,-1.5409,0;9.711,.8565,0;10.268,.5372,0;10.2681,-1.5436,0;9.7112,-1.863,0;3.2182,2.4363,0;3.7169,1.5695,0;3.9009,2.2523,0;7.2962,-.0034,0;7.2962,-1.0034,0;2.8483,-1.7939,0;

Duplicates CHEMBL5188442_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p0_t0.sdf

Formula	C₂₄H₂₃FN₄O₂
MW	418.47
InChIKey	FYHSDKCDJZHNOM-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.2097
PSA	63.27
MR	121.187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.24209
PM7_Total_Energy_ev	-5057.30611
PM7_Electronic_Energy_ev	-40889.45403
PM7_Dipole_Debye	1.81587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.993
PM7_COSMO_Area_square_ang	431.69
PM7_COSMO_Volue_cubic_ang	488.2
PM7_Electron_Affinity_ev	0.993
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.104765721292919
OPENEYE_Name	4-[[4-[7-(4-fluoro-2-methoxy-phenyl)-3~{H}-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
SMILES	c1cc(ccc1c2nc3c(ccnc3[nH]2)c4ccc(cc4OC)F)CN5CCOCC5
Canonical_SMILES	COc1cc(F)ccc1c1ccnc2c1nc([nH]2)c1ccc(cc1)CN1CCOCC1
InChI	1/C24H23FN4O2/c1-30-21-14-18(25)6-7-19(21)20-8-9-26-24-22(20)27-23(28-24)17-4-2-16(3-5-17)15-29-10-12-31-13-11-29/h2-9,14H,10-13,15H2,1H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C24H23FN4O2/c1-30-21-14-18(25)6-7-19(21)20-8-9-26-24-22(20)27-23(28-24)17-4-2-16(3-5-17)15-29-10-12-31-13-11-29/h2-9,14H,10-13,15H2,1H3,(H,26,27,28)
AuxInfo	1/1/N:23,4,5,1,2,6,3,7,9,19,20,21,22,8,24,13,10,16,11,12,15,14,18,17,31,25,26,27,28,30,29/E:(2,3)(4,5)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;s1d2;s3;s7s11;s4d5;d12;s8d11;s6d8;s14;s10;;;s19;s20;;s13;s9d17;s14d18;s17s18;s19s20s24;s21s22;s15s23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;.0005,2.0054,0;5.7884,.364,0;5.7886,-1.371,0;.0005,3.0106,0;;1.7355,3.0106,0;0,-1.0058,0;4.2858,-.5035,0;.868,1.5079,0;.868,.5079,0;6.2962,-.5034,0;1.736,0,0;1.7355,2.0054,0;.868,3.5183,0;1.736,-1.0071,0;3.2858,-.5036,0;8.7936,.3642,0;8.7938,-1.3708,0;9.7989,.3643,0;9.799,-1.3707,0;3.4676,2.0029,0;7.2962,-.5034,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;8.2962,-.5033,0;10.3066,-.5032,0;2.6008,1.5041,0;.868,4.5183,0;4.5326,.7966,0;4.5327,-1.8037,0;-.4321,1.7548,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4332,3.2593,0;-.4337,.2487,0;2.1692,3.2593,0;-.4327,-1.2564,0;8.3235,.5343,0;8.88,.8567,0;8.8801,-1.8633,0;8.3236,-1.5409,0;9.711,.8565,0;10.268,.5372,0;10.2681,-1.5436,0;9.7112,-1.863,0;3.2182,2.4363,0;3.7169,1.5695,0;3.9009,2.2523,0;7.2962,-.0034,0;7.2962,-1.0034,0;2.8483,-1.7939,0;
Duplicates	CHEMBL5188442_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p0_t0.sdf