CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191426 (2533750)

Formula C₂₆H₂₆FN₅O₄

MW 491.52

InChIKey KQSCQCAZZHSOOR-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 3.1514

PSA 100.27

MR 130.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.50696

PM7_Total_Energy_ev -6119.92986

PM7_Electronic_Energy_ev -56206.79976

PM7_Dipole_Debye 3.25923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.785

PM7_COSMO_Area_square_ang 465.27

PM7_COSMO_Volue_cubic_ang 594.23

PM7_Electron_Affinity_ev 0.785

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 2.9795995523091423

OPENEYE_Name ~{N}-[(3-fluoro-6-methoxy-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(ccc(n3)OC)F)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1nc(OC)ccc1F)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C26H26FN5O4/c1-35-17-23-20(26(34)28-13-22-21(27)10-11-24(29-22)36-2)16-32(30-23)15-19-8-6-18(7-9-19)14-31-12-4-3-5-25(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,28,34)/f/h28H

InChI_3D 1S/C26H26FN5O4/c1-35-17-23-20(26(34)28-13-22-21(27)10-11-24(29-22)36-2)16-32(30-23)15-19-8-6-18(7-9-19)14-31-12-4-3-5-25(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,28,34)

AuxInfo 1/1/N:22,21,15,17,16,3,4,1,2,5,6,18,25,24,23,7,26,10,9,8,11,13,12,14,19,20,36,31,27,28,30,29,32,33,35,34/E:(6,7)(8,9)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;s8;d11;s6;;d15;s15;d17;s16;s8;;;s9;s10;s13;s12;s13d14;d12;s7s23s28;s18s19s24;s20s25;d19;d20;s14s21;s22s26;s11;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:7.6367,4.9216,0;7.4501,3.1967,0;8.6361,4.8135,0;8.4495,3.0886,0;;-.8675,.4975,0;4.3872,3.5862,0;3.4729,3.995,0;7.0488,4.1127,0;9.0475,3.8964,0;.8675,.4975,0;3.5817,4.989,0;.8675,1.5027,0;-.8675,1.5027,0;13.0347,3.4651,0;12.4467,2.6562,0;12.6333,4.3811,0;11.634,4.4892,0;11.4474,2.7643,0;2.6054,3.4976,0;-2.3886,3.3732,0;1.3547,6.9991,0;6.0546,4.2202,0;10.0417,3.7889,0;1.735,2.0001,0;2.8394,5.6591,0;0,2.0104,0;4.5598,5.1988,0;5.0604,4.3278,0;11.0359,3.6813,0;2.6025,2.4976,0;10.8595,1.9553,0;1.7409,4.0001,0;-2.3856,2.3732,0;2.0971,6.3291,0;1.7328,-.0038,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;0,-.5,0;-1.3001,.2469,0;4.4898,3.0968,0;13.5318,3.4113,0;12.6494,2.1991,0;12.929,4.7843,0;11.4333,4.9472,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.0197,6.628,0;1.6898,7.3703,0;.9836,7.3342,0;6.0008,3.7231,0;6.1084,4.7173,0;10.0955,4.286,0;9.9879,3.2918,0;1.4863,2.4339,0;1.9837,1.5664,0;2.5044,5.2879,0;3.1744,6.0302,0;3.0348,2.2463,0;

Duplicates CHEMBL5191426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191426.sdf

Formula	C₂₆H₂₆FN₅O₄
MW	491.52
InChIKey	KQSCQCAZZHSOOR-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	3.1514
PSA	100.27
MR	130.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.50696
PM7_Total_Energy_ev	-6119.92986
PM7_Electronic_Energy_ev	-56206.79976
PM7_Dipole_Debye	3.25923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.785
PM7_COSMO_Area_square_ang	465.27
PM7_COSMO_Volue_cubic_ang	594.23
PM7_Electron_Affinity_ev	0.785
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	2.9795995523091423
OPENEYE_Name	~{N}-[(3-fluoro-6-methoxy-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(ccc(n3)OC)F)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1nc(OC)ccc1F)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C26H26FN5O4/c1-35-17-23-20(26(34)28-13-22-21(27)10-11-24(29-22)36-2)16-32(30-23)15-19-8-6-18(7-9-19)14-31-12-4-3-5-25(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,28,34)/f/h28H
InChI_3D	1S/C26H26FN5O4/c1-35-17-23-20(26(34)28-13-22-21(27)10-11-24(29-22)36-2)16-32(30-23)15-19-8-6-18(7-9-19)14-31-12-4-3-5-25(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,28,34)
AuxInfo	1/1/N:22,21,15,17,16,3,4,1,2,5,6,18,25,24,23,7,26,10,9,8,11,13,12,14,19,20,36,31,27,28,30,29,32,33,35,34/E:(6,7)(8,9)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;s8;d11;s6;;d15;s15;d17;s16;s8;;;s9;s10;s13;s12;s13d14;d12;s7s23s28;s18s19s24;s20s25;d19;d20;s14s21;s22s26;s11;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:7.6367,4.9216,0;7.4501,3.1967,0;8.6361,4.8135,0;8.4495,3.0886,0;;-.8675,.4975,0;4.3872,3.5862,0;3.4729,3.995,0;7.0488,4.1127,0;9.0475,3.8964,0;.8675,.4975,0;3.5817,4.989,0;.8675,1.5027,0;-.8675,1.5027,0;13.0347,3.4651,0;12.4467,2.6562,0;12.6333,4.3811,0;11.634,4.4892,0;11.4474,2.7643,0;2.6054,3.4976,0;-2.3886,3.3732,0;1.3547,6.9991,0;6.0546,4.2202,0;10.0417,3.7889,0;1.735,2.0001,0;2.8394,5.6591,0;0,2.0104,0;4.5598,5.1988,0;5.0604,4.3278,0;11.0359,3.6813,0;2.6025,2.4976,0;10.8595,1.9553,0;1.7409,4.0001,0;-2.3856,2.3732,0;2.0971,6.3291,0;1.7328,-.0038,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;0,-.5,0;-1.3001,.2469,0;4.4898,3.0968,0;13.5318,3.4113,0;12.6494,2.1991,0;12.929,4.7843,0;11.4333,4.9472,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.0197,6.628,0;1.6898,7.3703,0;.9836,7.3342,0;6.0008,3.7231,0;6.1084,4.7173,0;10.0955,4.286,0;9.9879,3.2918,0;1.4863,2.4339,0;1.9837,1.5664,0;2.5044,5.2879,0;3.1744,6.0302,0;3.0348,2.2463,0;
Duplicates	CHEMBL5191426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191426.sdf