CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192413_p7 (2534790)

Formula C₂₃H₂₄N₆O₄

MW 448.48

InChIKey PAQUABYHYNDHLO-FMHWNPGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.821

PSA 144.81

MR 127.296

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.64886

PM7_Total_Energy_ev -5444.32364

PM7_Electronic_Energy_ev -49694.74261

PM7_Dipole_Debye 21.37905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.005

PM7_LUMO_Energy_ev -2.713

PM7_COSMO_Area_square_ang 417.57

PM7_COSMO_Volue_cubic_ang 522.21

PM7_Electron_Affinity_ev 2.713

PM7_Ionization_Energy_ev 7.005

PM7_Energy_Gap_ev 4.292

PM7_Global_Hardness_ev 2.146

PM7_Global_Softness_ev 0.4659832246039143

PM7_Chemical_Potential_ev -4.859

PM7_Electronigativity_ev 4.859

PM7_Back_Donation_Energy_ev -0.5365

PM7_Electrophilicity_ev 5.500904240447344

OPENEYE_Name 1-[3-[[3-amino-6-(2-methoxyphenyl)pyrazine-2-carbonyl]amino]pyridin-1-ium-4-yl]piperidine-4-carboxylate

SMILES c1ccc(c(c1)c2cnc(c(n2)C(=O)Nc3c[nH+]ccc3N4CCC(CC4)C(=O)[O-])N)OC

Canonical_SMILES COc1ccccc1c1cnc(c(n1)C(=O)Nc1c[nH+]ccc1N1CCC(CC1)C(=O)O)N

InChI 1/C23H24N6O4/c1-33-19-5-3-2-4-15(19)16-13-26-21(24)20(27-16)22(30)28-17-12-25-9-6-18(17)29-10-7-14(8-11-29)23(31)32/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,24,26)(H,28,30)(H,31,32)/f/h25,28H,24H2

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

AuxInfo 1/1/N:23,1,2,3,4,5,18,19,6,20,21,7,8,22,9,13,11,10,12,14,15,16,17,28,24,25,26,29,27,30,31,32,33/E:(7,8)(10,11)(31,32)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5;s7d10;d4s9;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;s24;/rC:7.8001,.4918,0;7.8047,1.4919,0;6.9347,-.0093,0;6.935,1.9959,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1996,-1.0115,0;6.065,.4948,0;;.8675,.4975,0;6.0607,1.4999,0;5.1996,-.0064,0;3.4648,-.0063,0;3.4648,-1.0114,0;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;5.1972,3.0013,0;0,2.0104,0;4.3321,-1.5189,0;4.3323,.4913,0;0,-1.75,0;2.5973,-1.5088,0;1.7328,-.0038,0;2.601,1.495,0;.7807,-6.0414,0;2.1086,-4.9294,0;5.1955,2.0013,0;8.2327,.2411,0;8.2385,1.7405,0;6.9346,-.5093,0;6.9373,2.4959,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6333,-1.2603,0;-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;5.6972,3.0005,0;4.6972,3.0021,0;5.198,3.5013,0;2.5958,-2.0088,0;2.165,-1.2575,0;1.7321,-.5038,0;0,2.5104,0;

Duplicates CHEMBL5192413_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192413_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192413_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192413_p7.sdf

Formula	C₂₃H₂₄N₆O₄
MW	448.48
InChIKey	PAQUABYHYNDHLO-FMHWNPGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.821
PSA	144.81
MR	127.296
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.64886
PM7_Total_Energy_ev	-5444.32364
PM7_Electronic_Energy_ev	-49694.74261
PM7_Dipole_Debye	21.37905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.005
PM7_LUMO_Energy_ev	-2.713
PM7_COSMO_Area_square_ang	417.57
PM7_COSMO_Volue_cubic_ang	522.21
PM7_Electron_Affinity_ev	2.713
PM7_Ionization_Energy_ev	7.005
PM7_Energy_Gap_ev	4.292
PM7_Global_Hardness_ev	2.146
PM7_Global_Softness_ev	0.4659832246039143
PM7_Chemical_Potential_ev	-4.859
PM7_Electronigativity_ev	4.859
PM7_Back_Donation_Energy_ev	-0.5365
PM7_Electrophilicity_ev	5.500904240447344
OPENEYE_Name	1-[3-[[3-amino-6-(2-methoxyphenyl)pyrazine-2-carbonyl]amino]pyridin-1-ium-4-yl]piperidine-4-carboxylate
SMILES	c1ccc(c(c1)c2cnc(c(n2)C(=O)Nc3c[nH+]ccc3N4CCC(CC4)C(=O)[O-])N)OC
Canonical_SMILES	COc1ccccc1c1cnc(c(n1)C(=O)Nc1c[nH+]ccc1N1CCC(CC1)C(=O)O)N
InChI	1/C23H24N6O4/c1-33-19-5-3-2-4-15(19)16-13-26-21(24)20(27-16)22(30)28-17-12-25-9-6-18(17)29-10-7-14(8-11-29)23(31)32/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,24,26)(H,28,30)(H,31,32)/f/h25,28H,24H2
InChI_3D	1S/C23H24N6O4/c1-33-19-5-3-2-4-15(19)16-13-26-21(24)20(27-16)22(30)28-17-12-25-9-6-18(17)29-10-7-14(8-11-29)23(31)32/h2-6,9,12-14H,7-8,10-11H2,1H3,(H2,24,26)(H,28,30)(H,31,32)/p+1
AuxInfo	1/1/N:23,1,2,3,4,5,18,19,6,20,21,7,8,22,9,13,11,10,12,14,15,16,17,28,24,25,26,29,27,30,31,32,33/E:(7,8)(10,11)(31,32)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s5;s7d10;d4s9;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;s24;/rC:7.8001,.4918,0;7.8047,1.4919,0;6.9347,-.0093,0;6.935,1.9959,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.1996,-1.0115,0;6.065,.4948,0;;.8675,.4975,0;6.0607,1.4999,0;5.1996,-.0064,0;3.4648,-.0063,0;3.4648,-1.0114,0;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;5.1972,3.0013,0;0,2.0104,0;4.3321,-1.5189,0;4.3323,.4913,0;0,-1.75,0;2.5973,-1.5088,0;1.7328,-.0038,0;2.601,1.495,0;.7807,-6.0414,0;2.1086,-4.9294,0;5.1955,2.0013,0;8.2327,.2411,0;8.2385,1.7405,0;6.9346,-.5093,0;6.9373,2.4959,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6333,-1.2603,0;-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;5.6972,3.0005,0;4.6972,3.0021,0;5.198,3.5013,0;2.5958,-2.0088,0;2.165,-1.2575,0;1.7321,-.5038,0;0,2.5104,0;
Duplicates	CHEMBL5192413_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192413_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192413_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192413_p7.sdf