CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194000_p7 (2536560)

Formula C₂₃H₂₄N₅O₂

MW 402.48

InChIKey JGDLJNLVXZCNHW-YDSYYUTINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.7636

PSA 104.93

MR 125.284

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.28729

PM7_Total_Energy_ev -4663.77459

PM7_Electronic_Energy_ev -38519.62632

PM7_Dipole_Debye 31.38737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.441

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 425.86

PM7_COSMO_Volue_cubic_ang 478.01

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 10.441

PM7_Energy_Gap_ev 6.312

PM7_Global_Hardness_ev 3.156

PM7_Global_Softness_ev 0.31685678073510776

PM7_Chemical_Potential_ev -7.285

PM7_Electronigativity_ev 7.285

PM7_Back_Donation_Energy_ev -0.789

PM7_Electrophilicity_ev 8.407988751584284

OPENEYE_Name 2-amino-~{N}-phenyl-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc(cnc2N)c3ccc(cc3)C(=O)N4CC[NH2+]CC4

Canonical_SMILES O=C(c1ccc(cc1)c1cnc(c(c1)C(=O)Nc1ccccc1)N)N1CC[NH2+]CC1

InChI 1/C23H23N5O2/c24-21-20(22(29)27-19-4-2-1-3-5-19)14-18(15-26-21)16-6-8-17(9-7-16)23(30)28-12-10-25-11-13-28/h1-9,14-15,25H,10-13H2,(H2,24,26)(H,27,29)/p+1/fC23H24N5O2/h25,27H,24H2/q+1

InChI_3D 1S/C23H23N5O2/c24-21-20(22(29)27-19-4-2-1-3-5-19)14-18(15-26-21)16-6-8-17(9-7-16)23(30)28-12-10-25-11-13-28/h1-9,14-15,25H,10-13H2,(H2,24,26)(H,27,29)/p+1

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,20,21,22,23,10,11,12,14,13,16,15,17,19,18,27,25,24,28,26,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;s4d5;d10s11s12;s6d7;s10;d8s9;d15;s14;s15;;;s20;s21;d11s17;s20s21;s18s22s23;s17;s16s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s27;s28;s25;/rC:4.3362,-2.5127,0;4.3406,-1.5127,0;3.4709,-3.014,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;3.4708,-1.0088,0;2.6011,-2.5101,0;;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;2.5966,-1.505,0;.8675,1.5027,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;1.735,2.0001,0;1.7313,-1.0038,0;-5.8534,-1.3899,0;2.5995,.495,0;4.7689,-2.7634,0;4.7743,-1.264,0;3.4709,-3.514,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;3.473,-.5089,0;2.1685,-2.7608,0;0,-.5,0;-1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;-4.6596,-5.2808,0;1.7365,2.5001,0;2.1673,1.7489,0;1.298,-1.2531,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5194000_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194000_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194000_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194000_p7.sdf

Formula	C₂₃H₂₄N₅O₂
MW	402.48
InChIKey	JGDLJNLVXZCNHW-YDSYYUTINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.7636
PSA	104.93
MR	125.284
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.28729
PM7_Total_Energy_ev	-4663.77459
PM7_Electronic_Energy_ev	-38519.62632
PM7_Dipole_Debye	31.38737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.441
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	425.86
PM7_COSMO_Volue_cubic_ang	478.01
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	10.441
PM7_Energy_Gap_ev	6.312
PM7_Global_Hardness_ev	3.156
PM7_Global_Softness_ev	0.31685678073510776
PM7_Chemical_Potential_ev	-7.285
PM7_Electronigativity_ev	7.285
PM7_Back_Donation_Energy_ev	-0.789
PM7_Electrophilicity_ev	8.407988751584284
OPENEYE_Name	2-amino-~{N}-phenyl-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc(cnc2N)c3ccc(cc3)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	O=C(c1ccc(cc1)c1cnc(c(c1)C(=O)Nc1ccccc1)N)N1CC[NH2+]CC1
InChI	1/C23H23N5O2/c24-21-20(22(29)27-19-4-2-1-3-5-19)14-18(15-26-21)16-6-8-17(9-7-16)23(30)28-12-10-25-11-13-28/h1-9,14-15,25H,10-13H2,(H2,24,26)(H,27,29)/p+1/fC23H24N5O2/h25,27H,24H2/q+1
InChI_3D	1S/C23H23N5O2/c24-21-20(22(29)27-19-4-2-1-3-5-19)14-18(15-26-21)16-6-8-17(9-7-16)23(30)28-12-10-25-11-13-28/h1-9,14-15,25H,10-13H2,(H2,24,26)(H,27,29)/p+1
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,20,21,22,23,10,11,12,14,13,16,15,17,19,18,27,25,24,28,26,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;s4d5;d10s11s12;s6d7;s10;d8s9;d15;s14;s15;;;s20;s21;d11s17;s20s21;s18s22s23;s17;s16s19;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s27;s28;s25;/rC:4.3362,-2.5127,0;4.3406,-1.5127,0;3.4709,-3.014,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;3.4708,-1.0088,0;2.6011,-2.5101,0;;-.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;2.5966,-1.505,0;.8675,1.5027,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;1.735,2.0001,0;1.7313,-1.0038,0;-5.8534,-1.3899,0;2.5995,.495,0;4.7689,-2.7634,0;4.7743,-1.264,0;3.4709,-3.514,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;3.473,-.5089,0;2.1685,-2.7608,0;0,-.5,0;-1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;-4.6596,-5.2808,0;1.7365,2.5001,0;2.1673,1.7489,0;1.298,-1.2531,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5194000_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194000_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194000_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194000_p7.sdf