CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191294 (2533592)

Formula C₂₆H₂₆FN₅O₃

MW 475.52

InChIKey KORWPMHMESLCMI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.4512

PSA 91.04

MR 129.045

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.94521

PM7_Total_Energy_ev -5825.11179

PM7_Electronic_Energy_ev -49959.72746

PM7_Dipole_Debye 9.3351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 500.89

PM7_COSMO_Volue_cubic_ang 565.84

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.922

PM7_Electronigativity_ev 4.922

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.8656356754199197

OPENEYE_Name ~{N}-[(3-fluoro-4-methyl-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(c(ccn3)C)F)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1nccc(c1F)C)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C26H26FN5O3/c1-18-10-11-28-22(25(18)27)13-29-26(34)21-16-32(30-23(21)17-35-2)15-20-8-6-19(7-9-20)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)/f/h29H

InChI_3D 1S/C26H26FN5O3/c1-18-10-11-28-22(25(18)27)13-29-26(34)21-16-32(30-23(21)17-35-2)15-20-8-6-19(7-9-20)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)

AuxInfo 1/1/N:21,22,15,17,16,3,4,1,2,5,6,18,25,24,23,7,26,11,10,9,8,14,13,19,12,20,35,27,31,28,30,29,32,33,34/E:(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;d11;s8;s12;;d15;s15;d17;s16;s8;s11;;s9;s10;s14;s13;s6d14;d13;s7s23s28;s18s19s24;s20s25;d19;d20;s22s26;s12;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;-.8675,1.5027,0;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;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;0,-1,0;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;2.0971,6.3291,0;1.7328,-.0038,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;-1.3001,.2469,0;-1.3012,1.7514,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;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 CHEMBL5191294

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191294.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191294.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191294.sdf

Formula	C₂₆H₂₆FN₅O₃
MW	475.52
InChIKey	KORWPMHMESLCMI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.4512
PSA	91.04
MR	129.045
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.94521
PM7_Total_Energy_ev	-5825.11179
PM7_Electronic_Energy_ev	-49959.72746
PM7_Dipole_Debye	9.3351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	500.89
PM7_COSMO_Volue_cubic_ang	565.84
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.922
PM7_Electronigativity_ev	4.922
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.8656356754199197
OPENEYE_Name	~{N}-[(3-fluoro-4-methyl-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(c(ccn3)C)F)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1nccc(c1F)C)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C26H26FN5O3/c1-18-10-11-28-22(25(18)27)13-29-26(34)21-16-32(30-23(21)17-35-2)15-20-8-6-19(7-9-20)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)/f/h29H
InChI_3D	1S/C26H26FN5O3/c1-18-10-11-28-22(25(18)27)13-29-26(34)21-16-32(30-23(21)17-35-2)15-20-8-6-19(7-9-20)14-31-12-4-3-5-24(31)33/h3-12,16H,13-15,17H2,1-2H3,(H,29,34)
AuxInfo	1/1/N:21,22,15,17,16,3,4,1,2,5,6,18,25,24,23,7,26,11,10,9,8,14,13,19,12,20,35,27,31,28,30,29,32,33,34/E:(6,7)(8,9)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;d7;s1d2;s3d4;s5;d11;s8;s12;;d15;s15;d17;s16;s8;s11;;s9;s10;s14;s13;s6d14;d13;s7s23s28;s18s19s24;s20s25;d19;d20;s22s26;s12;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;-.8675,1.5027,0;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;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;0,-1,0;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;2.0971,6.3291,0;1.7328,-.0038,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;-1.3001,.2469,0;-1.3012,1.7514,0;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;.5,-1,0;0,-1.5,0;-.5,-1,0;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	CHEMBL5191294
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191294.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191294.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191294.sdf