CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188442_p7_t0 (2530420)

Formula C₂₄H₂₄FN₄O₂

MW 419.48

InChIKey FYHSDKCDJZHNOM-BWSVAHOXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.4239

PSA 64.47

MR 122.149

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.53827

PM7_Total_Energy_ev -5064.43309

PM7_Electronic_Energy_ev -41429.64274

PM7_Dipole_Debye 23.56257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.749

PM7_LUMO_Energy_ev -4.265

PM7_COSMO_Area_square_ang 432.61

PM7_COSMO_Volue_cubic_ang 493.58

PM7_Electron_Affinity_ev 4.265

PM7_Ionization_Energy_ev 10.749

PM7_Energy_Gap_ev 6.484

PM7_Global_Hardness_ev 3.242

PM7_Global_Softness_ev 0.30845157310302285

PM7_Chemical_Potential_ev -7.507

PM7_Electronigativity_ev 7.507

PM7_Back_Donation_Energy_ev -0.8105

PM7_Electrophilicity_ev 8.691401758173967

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

SMILES c1cc(ccc1c2nc3c(ccnc3[nH]2)c4ccc(cc4OC)F)C[NH+]5CCOCC5

Canonical_SMILES COc1cc(F)ccc1c1ccnc2c1nc([nH]2)c1ccc(cc1)C[NH+]1CCOCC1

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)/p+1/fC24H24FN4O2/h28-29H/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;9.9846,-.1575,0;8.8707,-1.4878,0;10.7553,-.8029,0;9.6414,-2.1331,0;3.4676,2.0029,0;7.2962,-.5034,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;9.0462,-.5033,0;10.5876,-1.7939,0;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;9.7333,.2747,0;10.367,.1646,0;8.6207,-1.9208,0;8.401,-1.3163,0;11.004,-.3691,0;11.2259,-.9716,0;9.8901,-2.5669,0;9.2581,-2.4541,0;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;8.9584,-.011,0;

Duplicates CHEMBL5188442_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p7_t0.sdf

Formula	C₂₄H₂₄FN₄O₂
MW	419.48
InChIKey	FYHSDKCDJZHNOM-BWSVAHOXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.4239
PSA	64.47
MR	122.149
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.53827
PM7_Total_Energy_ev	-5064.43309
PM7_Electronic_Energy_ev	-41429.64274
PM7_Dipole_Debye	23.56257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.749
PM7_LUMO_Energy_ev	-4.265
PM7_COSMO_Area_square_ang	432.61
PM7_COSMO_Volue_cubic_ang	493.58
PM7_Electron_Affinity_ev	4.265
PM7_Ionization_Energy_ev	10.749
PM7_Energy_Gap_ev	6.484
PM7_Global_Hardness_ev	3.242
PM7_Global_Softness_ev	0.30845157310302285
PM7_Chemical_Potential_ev	-7.507
PM7_Electronigativity_ev	7.507
PM7_Back_Donation_Energy_ev	-0.8105
PM7_Electrophilicity_ev	8.691401758173967
OPENEYE_Name	4-[[4-[7-(4-fluoro-2-methoxy-phenyl)-3~{H}-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholin-4-ium
SMILES	c1cc(ccc1c2nc3c(ccnc3[nH]2)c4ccc(cc4OC)F)C[NH+]5CCOCC5
Canonical_SMILES	COc1cc(F)ccc1c1ccnc2c1nc([nH]2)c1ccc(cc1)C[NH+]1CCOCC1
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)/p+1/fC24H24FN4O2/h28-29H/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;9.9846,-.1575,0;8.8707,-1.4878,0;10.7553,-.8029,0;9.6414,-2.1331,0;3.4676,2.0029,0;7.2962,-.5034,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;9.0462,-.5033,0;10.5876,-1.7939,0;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;9.7333,.2747,0;10.367,.1646,0;8.6207,-1.9208,0;8.401,-1.3163,0;11.004,-.3691,0;11.2259,-.9716,0;9.8901,-2.5669,0;9.2581,-2.4541,0;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;8.9584,-.011,0;
Duplicates	CHEMBL5188442_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188442_p7_t0.sdf