CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196635_p0 (2539450)

Formula C₂₃H₂₄N₆O₄

MW 448.48

InChIKey MUJSRJRCZOMQBH-PZYXTIIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.4019

PSA 143.56

MR 126.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.06804

PM7_Total_Energy_ev -5446.88726

PM7_Electronic_Energy_ev -50210.58221

PM7_Dipole_Debye 7.27667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 411.41

PM7_COSMO_Volue_cubic_ang 520.74

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.988

PM7_Electronigativity_ev 4.988

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 3.3649099269678118

OPENEYE_Name 1-[3-[[3-amino-6-(3-methoxyphenyl)pyrazine-2-carbonyl]amino]-4-pyridyl]piperidine-4-carboxylic acid

SMILES c1cc(cc(c1)OC)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCC(CC4)C(=O)O)N

Canonical_SMILES COc1cccc(c1)c1cnc(c(n1)C(=O)Nc1cnccc1N1CCC(CC1)C(=O)O)N

InChI 1/C23H24N6O4/c1-33-16-4-2-3-15(11-16)17-13-26-21(24)20(27-17)22(30)28-18-12-25-8-5-19(18)29-9-6-14(7-10-29)23(31)32/h2-5,8,11-14H,6-7,9-10H2,1H3,(H2,24,26)(H,28,30)(H,31,32)/f/h28,31H,24H2

InChI_3D 1S/C23H24N6O4/c1-33-16-4-2-3-15(11-16)17-13-26-21(24)20(27-17)22(30)28-18-12-25-8-5-19(18)29-9-6-14(7-10-29)23(31)32/h2-5,8,11-14H,6-7,9-10H2,1H3,(H2,24,26)(H,28,30)(H,31,32)

AuxInfo 1/1/N:23,1,2,3,4,18,19,6,20,21,5,7,8,22,9,12,13,11,10,14,15,16,17,28,24,25,26,29,27,30,31,32,33/E:(6,7)(9,10)(31,32)/F:23,1,2,3,4,18,19,6,20,21,5,7,8,22,9,12,13,11,10,14,15,16,17,28,24,25,26,29,27,30,32,31,33/E:(6,7)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;;s2d5;s4;s7d10;d3s5;d8s9;;s14;s14;;;;s18;s19;s17s18s19;;s6d7;s8d15;s13d14;s10s20s21;s15;s11s16;d16;d17;s17;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s28;s28;s29;s32;/rC:7.5773,1.6238,0;6.7141,1.1188,0;8.4492,1.1236,0;-.8675,.4975,0;7.5859,-.3814,0;-.8675,1.5027,0;.8675,1.5027,0;5.8486,-1.3874,0;6.714,.1188,0;;.8675,.4975,0;8.458,.1185,0;5.8486,-.3823,0;4.1138,-.3822,0;4.1138,-1.3873,0;2.5995,.495,0;1.1236,-5.1021,0;-.8675,-3.2629,0;.8675,-3.2629,0;-.8675,-2.2577,0;.8675,-2.2577,0;0,-3.7604,0;10.19,.1233,0;0,2.0104,0;4.9811,-1.8949,0;4.9813,.1153,0;0,-1.75,0;3.2463,-1.8847,0;1.7328,-.0038,0;2.601,1.495,0;.7807,-6.0414,0;2.1086,-4.9294,0;9.3254,-.3791,0;7.5752,2.1238,0;6.2804,1.3676,0;8.8808,1.376,0;-1.3001,.2469,0;7.5858,-.8814,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2823,-1.6362,0;-1.0376,-3.7331,0;-1.36,-3.1766,0;1.36,-3.1766,0;1.0376,-3.7331,0;-1.3597,-2.3455,0;-1.0404,-1.7885,0;1.0404,-1.7885,0;1.3597,-2.3455,0;-.321,-4.1437,0;9.9388,.5556,0;10.4412,-.3091,0;10.6223,.3745,0;3.2448,-2.3847,0;2.814,-1.6335,0;1.7321,-.5038,0;2.4296,-5.3127,0;

Duplicates CHEMBL5196635_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p0.sdf

Formula	C₂₃H₂₄N₆O₄
MW	448.48
InChIKey	MUJSRJRCZOMQBH-PZYXTIIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.4019
PSA	143.56
MR	126.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.06804
PM7_Total_Energy_ev	-5446.88726
PM7_Electronic_Energy_ev	-50210.58221
PM7_Dipole_Debye	7.27667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	411.41
PM7_COSMO_Volue_cubic_ang	520.74
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.988
PM7_Electronigativity_ev	4.988
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	3.3649099269678118
OPENEYE_Name	1-[3-[[3-amino-6-(3-methoxyphenyl)pyrazine-2-carbonyl]amino]-4-pyridyl]piperidine-4-carboxylic acid
SMILES	c1cc(cc(c1)OC)c2cnc(c(n2)C(=O)Nc3cnccc3N4CCC(CC4)C(=O)O)N
Canonical_SMILES	COc1cccc(c1)c1cnc(c(n1)C(=O)Nc1cnccc1N1CCC(CC1)C(=O)O)N
InChI	1/C23H24N6O4/c1-33-16-4-2-3-15(11-16)17-13-26-21(24)20(27-17)22(30)28-18-12-25-8-5-19(18)29-9-6-14(7-10-29)23(31)32/h2-5,8,11-14H,6-7,9-10H2,1H3,(H2,24,26)(H,28,30)(H,31,32)/f/h28,31H,24H2
InChI_3D	1S/C23H24N6O4/c1-33-16-4-2-3-15(11-16)17-13-26-21(24)20(27-17)22(30)28-18-12-25-8-5-19(18)29-9-6-14(7-10-29)23(31)32/h2-5,8,11-14H,6-7,9-10H2,1H3,(H2,24,26)(H,28,30)(H,31,32)
AuxInfo	1/1/N:23,1,2,3,4,18,19,6,20,21,5,7,8,22,9,12,13,11,10,14,15,16,17,28,24,25,26,29,27,30,31,32,33/E:(6,7)(9,10)(31,32)/F:23,1,2,3,4,18,19,6,20,21,5,7,8,22,9,12,13,11,10,14,15,16,17,28,24,25,26,29,27,30,32,31,33/E:(6,7)(9,10)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;;s2d5;s4;s7d10;d3s5;d8s9;;s14;s14;;;;s18;s19;s17s18s19;;s6d7;s8d15;s13d14;s10s20s21;s15;s11s16;d16;d17;s17;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s28;s28;s29;s32;/rC:7.5773,1.6238,0;6.7141,1.1188,0;8.4492,1.1236,0;-.8675,.4975,0;7.5859,-.3814,0;-.8675,1.5027,0;.8675,1.5027,0;5.8486,-1.3874,0;6.714,.1188,0;;.8675,.4975,0;8.458,.1185,0;5.8486,-.3823,0;4.1138,-.3822,0;4.1138,-1.3873,0;2.5995,.495,0;1.1236,-5.1021,0;-.8675,-3.2629,0;.8675,-3.2629,0;-.8675,-2.2577,0;.8675,-2.2577,0;0,-3.7604,0;10.19,.1233,0;0,2.0104,0;4.9811,-1.8949,0;4.9813,.1153,0;0,-1.75,0;3.2463,-1.8847,0;1.7328,-.0038,0;2.601,1.495,0;.7807,-6.0414,0;2.1086,-4.9294,0;9.3254,-.3791,0;7.5752,2.1238,0;6.2804,1.3676,0;8.8808,1.376,0;-1.3001,.2469,0;7.5858,-.8814,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2823,-1.6362,0;-1.0376,-3.7331,0;-1.36,-3.1766,0;1.36,-3.1766,0;1.0376,-3.7331,0;-1.3597,-2.3455,0;-1.0404,-1.7885,0;1.0404,-1.7885,0;1.3597,-2.3455,0;-.321,-4.1437,0;9.9388,.5556,0;10.4412,-.3091,0;10.6223,.3745,0;3.2448,-2.3847,0;2.814,-1.6335,0;1.7321,-.5038,0;2.4296,-5.3127,0;
Duplicates	CHEMBL5196635_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p0.sdf