CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195131_p7 (2537807)

Formula C₂₂H₂₄N₅O

MW 374.46

InChIKey LGEUNMSYNAROFH-GECAHTHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.4339

PSA 55.46

MR 116.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.98051

PM7_Total_Energy_ev -4244.79506

PM7_Electronic_Energy_ev -36333.40106

PM7_Dipole_Debye 15.93961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.887

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 391.78

PM7_COSMO_Volue_cubic_ang 455.32

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 11.887

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -7.864

PM7_Electronigativity_ev 7.864

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 7.686116828237633

OPENEYE_Name (11~{R})-11-benzyl-5-(3-pyridylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5cccnc5)CC2

Canonical_SMILES O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1cccnc1

InChI 1/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2/p+1/fC22H24N5O/h25H/q+1

InChI_3D 1S/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,8,18,20,19,9,21,22,16,10,11,12,13,14,15,23,24,27,26,25,28/E:(2,3)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;d12;s12;;s12;s13;s17;;s19;s10;s11;d8s9;s14d15;s13s15s19;s15s20s22;s16s18s21;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;7.83,1.7883,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8516,1.9952,0;8.1388,.8317,0;6.4878,.2986,0;-.9357,-2.5859,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.5954,-1.6456,0;5.2015,1.4663,0;7.4693,.082,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;8.1647,2.1597,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.698,2.471,0;8.628,.7283,0;6.1514,-.0713,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;

Duplicates CHEMBL5195131_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p7.sdf

Formula	C₂₂H₂₄N₅O
MW	374.46
InChIKey	LGEUNMSYNAROFH-GECAHTHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.4339
PSA	55.46
MR	116.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.98051
PM7_Total_Energy_ev	-4244.79506
PM7_Electronic_Energy_ev	-36333.40106
PM7_Dipole_Debye	15.93961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.887
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	391.78
PM7_COSMO_Volue_cubic_ang	455.32
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	11.887
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-7.864
PM7_Electronigativity_ev	7.864
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	7.686116828237633
OPENEYE_Name	(11~{R})-11-benzyl-5-(3-pyridylmethyl)-2,5,7-triaza-11-azoniatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)C[NH+]2Cc3c(n4c(nc3=O)N(CC4)Cc5cccnc5)CC2
Canonical_SMILES	O=c1nc2N(CCn2c2c1C[N@H+](CC2)Cc1ccccc1)Cc1cccnc1
InChI	1/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2/p+1/fC22H24N5O/h25H/q+1
InChI_3D	1S/C22H23N5O/c28-21-19-16-25(14-17-5-2-1-3-6-17)10-8-20(19)27-12-11-26(22(27)24-21)15-18-7-4-9-23-13-18/h1-7,9,13H,8,10-12,14-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,8,18,20,19,9,21,22,16,10,11,12,13,14,15,23,24,27,26,25,28/E:(2,3)(5,6)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;;d12;s12;;s12;s13;s17;;s19;s10;s11;d8s9;s14d15;s13s15s19;s15s20s22;s16s18s21;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-1.6197,-4.4764,0;-2.2662,-3.7134,0;-.6347,-4.3037,0;7.83,1.7883,0;-1.9241,-2.7682,0;-.2927,-3.3585,0;6.8516,1.9952,0;8.1388,.8317,0;6.4878,.2986,0;-.9357,-2.5859,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-.5954,-1.6456,0;5.2015,1.4663,0;7.4693,.082,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;-1.7898,-4.9466,0;-2.7583,-3.8019,0;-.3131,-4.6866,0;8.1647,2.1597,0;-2.2474,-2.3867,0;.1998,-3.2722,0;6.698,2.471,0;8.628,.7283,0;6.1514,-.0713,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-1.0656,-1.4755,0;-.1253,-1.8157,0;5.0959,.9776,0;5.307,1.9551,0;-.4925,.0864,0;
Duplicates	CHEMBL5195131_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195131_p7.sdf