CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186521_p7 (2528375)

Formula C₂₃H₂₄N₅O₂

MW 402.48

InChIKey KUUVURAPCFFESE-WFWQRDJQNA-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 1.67

logP 3.7636

PSA 104.93

MR 125.284

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.60073

PM7_Total_Energy_ev -4663.58441

PM7_Electronic_Energy_ev -38065.02028

PM7_Dipole_Debye 34.12157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.788

PM7_LUMO_Energy_ev -4.179

PM7_COSMO_Area_square_ang 429.59

PM7_COSMO_Volue_cubic_ang 483.92

PM7_Electron_Affinity_ev 4.179

PM7_Ionization_Energy_ev 9.788

PM7_Energy_Gap_ev 5.609

PM7_Global_Hardness_ev 2.8045

PM7_Global_Softness_ev 0.3565697985380638

PM7_Chemical_Potential_ev -6.9835

PM7_Electronigativity_ev 6.9835

PM7_Back_Donation_Energy_ev -0.701125

PM7_Electrophilicity_ev 8.694824790515243

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

SMILES c1cc(cc(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4)N

Canonical_SMILES Nc1cccc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

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

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

AuxInfo 1/1/N:1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,12,14,13,15,16,17,19,18,27,25,24,28,26,30,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;d10s11;s20s21;s18s22s23;s16;s17s19;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:4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3362,-2.5127,0;3.4708,-1.0088,0;;2.6011,-2.5101,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4709,-3.014,0;2.5966,-1.505,0;-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;3.4709,-4.014,0;1.7313,-1.0038,0;-5.8534,-1.3899,0;2.5995,.495,0;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.7689,-2.7634,0;3.473,-.5089,0;0,-.5,0;2.1685,-2.7608,0;-1.3012,1.7514,0;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;3.0379,-4.264,0;3.9039,-4.264,0;1.298,-1.2531,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5186521_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186521_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186521_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186521_p7.sdf

Formula	C₂₃H₂₄N₅O₂
MW	402.48
InChIKey	KUUVURAPCFFESE-WFWQRDJQNA-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	1.67
logP	3.7636
PSA	104.93
MR	125.284
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.60073
PM7_Total_Energy_ev	-4663.58441
PM7_Electronic_Energy_ev	-38065.02028
PM7_Dipole_Debye	34.12157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.788
PM7_LUMO_Energy_ev	-4.179
PM7_COSMO_Area_square_ang	429.59
PM7_COSMO_Volue_cubic_ang	483.92
PM7_Electron_Affinity_ev	4.179
PM7_Ionization_Energy_ev	9.788
PM7_Energy_Gap_ev	5.609
PM7_Global_Hardness_ev	2.8045
PM7_Global_Softness_ev	0.3565697985380638
PM7_Chemical_Potential_ev	-6.9835
PM7_Electronigativity_ev	6.9835
PM7_Back_Donation_Energy_ev	-0.701125
PM7_Electrophilicity_ev	8.694824790515243
OPENEYE_Name	~{N}-(3-aminophenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CC[NH2+]CC4)N
Canonical_SMILES	Nc1cccc(c1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C23H23N5O2/c24-20-2-1-3-21(13-20)27-22(29)19-12-18(14-26-15-19)16-4-6-17(7-5-16)23(30)28-10-8-25-9-11-28/h1-7,12-15,25H,8-11,24H2,(H,27,29)/p+1/fC23H24N5O2/h25,27H/q+1
InChI_3D	1S/C23H23N5O2/c24-20-2-1-3-21(13-20)27-22(29)19-12-18(14-26-15-19)16-4-6-17(7-5-16)23(30)28-10-8-25-9-11-28/h1-7,12-15,25H,8-11,24H2,(H,27,29)/p+1
AuxInfo	1/1/N:1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,12,14,13,15,16,17,19,18,27,25,24,28,26,30,29/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;d10s11;s20s21;s18s22s23;s16;s17s19;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:4.3406,-1.5127,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3362,-2.5127,0;3.4708,-1.0088,0;;2.6011,-2.5101,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4709,-3.014,0;2.5966,-1.505,0;-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;3.4709,-4.014,0;1.7313,-1.0038,0;-5.8534,-1.3899,0;2.5995,.495,0;4.7743,-1.264,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.7689,-2.7634,0;3.473,-.5089,0;0,-.5,0;2.1685,-2.7608,0;-1.3012,1.7514,0;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;3.0379,-4.264,0;3.9039,-4.264,0;1.298,-1.2531,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5186521_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186521_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186521_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186521_p7.sdf