CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196635_p7 (2539451)

Formula C₂₃H₂₄N₆O₄

MW 448.48

InChIKey MUJSRJRCZOMQBH-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 -10.05969

PM7_Total_Energy_ev -5444.31334

PM7_Electronic_Energy_ev -50047.6818

PM7_Dipole_Debye 20.7802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.012

PM7_LUMO_Energy_ev -2.722

PM7_COSMO_Area_square_ang 410.92

PM7_COSMO_Volue_cubic_ang 522.15

PM7_Electron_Affinity_ev 2.722

PM7_Ionization_Energy_ev 7.012

PM7_Energy_Gap_ev 4.29

PM7_Global_Hardness_ev 2.145

PM7_Global_Softness_ev 0.4662004662004662

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.53625

PM7_Electrophilicity_ev 5.5216058275058275

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

SMILES c1cc(cc(c1)OC)c2cnc(c(n2)C(=O)Nc3c[nH+]ccc3N4CCC(CC4)C(=O)[O-])N

Canonical_SMILES COc1cccc(c1)c1cnc(c(n1)C(=O)Nc1c[nH+]ccc1N1CCC(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/h25,28H,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)/p+1

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:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.8361,-4.392,0;5.8359,-3.3919,0;4.9642,-4.8922,0;-.8675,.4975,0;4.1008,-3.3872,0;-.8675,1.5027,0;.8675,1.5027,0;5.8488,-1.387,0;4.9727,-2.887,0;;.8675,.4975,0;4.0921,-4.3923,0;4.977,-1.887,0;4.1138,-.3822,0;4.9857,.1179,0;3.2485,.119,0;1.1236,-4.3521,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-3.0104,0;3.2219,-5.8899,0;0,2.0104,0;5.8575,-.382,0;4.1138,-1.3822,0;0,-1,0;4.9856,1.1179,0;2.3818,-.3797,0;3.25,1.119,0;.7807,-5.2914,0;2.1086,-4.1794,0;3.2247,-4.8899,0;6.2688,-4.6425,0;6.2697,-3.1431,0;4.9643,-5.3922,0;-1.3001,.2469,0;3.6693,-3.1348,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2804,-1.6394,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;-.321,-3.3937,0;3.7219,-5.8913,0;2.722,-5.8885,0;3.2206,-6.3899,0;5.4186,1.3679,0;4.5526,1.3678,0;2.381,-.8797,0;0,2.5104,0;

Duplicates CHEMBL5196635_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p7.sdf

Formula	C₂₃H₂₄N₆O₄
MW	448.48
InChIKey	MUJSRJRCZOMQBH-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	-10.05969
PM7_Total_Energy_ev	-5444.31334
PM7_Electronic_Energy_ev	-50047.6818
PM7_Dipole_Debye	20.7802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.012
PM7_LUMO_Energy_ev	-2.722
PM7_COSMO_Area_square_ang	410.92
PM7_COSMO_Volue_cubic_ang	522.15
PM7_Electron_Affinity_ev	2.722
PM7_Ionization_Energy_ev	7.012
PM7_Energy_Gap_ev	4.29
PM7_Global_Hardness_ev	2.145
PM7_Global_Softness_ev	0.4662004662004662
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.53625
PM7_Electrophilicity_ev	5.5216058275058275
OPENEYE_Name	1-[3-[[3-amino-6-(3-methoxyphenyl)pyrazine-2-carbonyl]amino]pyridin-1-ium-4-yl]piperidine-4-carboxylate
SMILES	c1cc(cc(c1)OC)c2cnc(c(n2)C(=O)Nc3c[nH+]ccc3N4CCC(CC4)C(=O)[O-])N
Canonical_SMILES	COc1cccc(c1)c1cnc(c(n1)C(=O)Nc1c[nH+]ccc1N1CCC(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/h25,28H,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)/p+1
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:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOO-OHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:5.8361,-4.392,0;5.8359,-3.3919,0;4.9642,-4.8922,0;-.8675,.4975,0;4.1008,-3.3872,0;-.8675,1.5027,0;.8675,1.5027,0;5.8488,-1.387,0;4.9727,-2.887,0;;.8675,.4975,0;4.0921,-4.3923,0;4.977,-1.887,0;4.1138,-.3822,0;4.9857,.1179,0;3.2485,.119,0;1.1236,-4.3521,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;0,-3.0104,0;3.2219,-5.8899,0;0,2.0104,0;5.8575,-.382,0;4.1138,-1.3822,0;0,-1,0;4.9856,1.1179,0;2.3818,-.3797,0;3.25,1.119,0;.7807,-5.2914,0;2.1086,-4.1794,0;3.2247,-4.8899,0;6.2688,-4.6425,0;6.2697,-3.1431,0;4.9643,-5.3922,0;-1.3001,.2469,0;3.6693,-3.1348,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.2804,-1.6394,0;-1.0376,-2.9831,0;-1.36,-2.4266,0;1.36,-2.4266,0;1.0376,-2.9831,0;-1.3597,-1.5955,0;-1.0404,-1.0385,0;1.0404,-1.0385,0;1.3597,-1.5955,0;-.321,-3.3937,0;3.7219,-5.8913,0;2.722,-5.8885,0;3.2206,-6.3899,0;5.4186,1.3679,0;4.5526,1.3678,0;2.381,-.8797,0;0,2.5104,0;
Duplicates	CHEMBL5196635_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196635_p7.sdf