CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100566_p7 (587)

Formula C₂₅H₂₃N₆O

MW 423.5

InChIKey BRCCXAUQKZKZAB-UAQHUHHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.28518

PSA 91.42

MR 126.187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.62715

PM7_Total_Energy_ev -4784.63765

PM7_Electronic_Energy_ev -44377.17212

PM7_Dipole_Debye 12.91799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.251

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 402.64

PM7_COSMO_Volue_cubic_ang 516.47

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.251

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -7.7005

PM7_Electronigativity_ev 7.7005

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 8.350612624982396

OPENEYE_Name [3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{S})-2-oxo-1-(5-quinolyl)pyrrolidin-3-yl]ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)c4cccc5c4cccn5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1=O)c1cccc2c1cccn2

InChI 1/C25H22N6O/c26-13-18-6-8-19(9-7-18)16-30-17-27-14-20(30)15-29-23-10-12-31(25(23)32)24-5-1-4-22-21(24)3-2-11-28-22/h1-9,11,14,17,23,29H,10,12,15-16H2/p+1/fC25H23N6O/h29H/q+1

InChI_3D 1S/C25H22N6O/c26-13-18-6-8-19(9-7-18)16-30-17-27-14-20(30)15-29-23-10-12-31(25(23)32)24-5-1-4-22-21(24)3-2-11-28-22/h1-9,11,14,17,23,29H,10,12,15-16H2/p+1/t23-/m0/s1

AuxInfo 1/1/N:2,3,6,9,10,4,5,7,8,21,11,22,1,12,25,24,13,14,16,19,15,17,23,18,20,26,27,28,31,29,30,32/E:(6,7)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;d2;s2;s3;;;s1s4d5;s6;s7d8;s9d15;d10s15;d12;;;s21;s20s21;s16;s19;t1;s12d13;d11s17;s13s19s24;s18s20s22;s23s25;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s24;s25;s25;s31;s31;/rC:-1.2042,-9.8191,0;0,1.0089,0;3.4805,-.0073,0;-2.7033,-8.9544,0;-1.1998,-8.0885,0;2.6039,-.5053,0;-3.205,-8.0834,0;-1.7015,-7.2175,0;.8707,1.5185,0;;3.4848,1.0014,0;-4.0383,-3.8902,0;-4.7034,-5.3694,0;-1.7033,-8.9526,0;1.7371,0,0;-2.7066,-7.2105,0;1.7414,1.0089,0;.8707,-.4993,0;-3.2987,-4.5632,0;.065,-2.8397,0;1.3726,-3.7921,0;1.6848,-2.8405,0;.3711,-3.7917,0;-3.2057,-6.3439,0;-2.3201,-4.3575,0;-.7051,-10.6857,0;-4.9069,-4.3886,0;2.6125,1.5125,0;-3.7048,-5.4773,0;.8726,-2.2493,0;-1.3415,-4.1517,0;-.886,-2.5307,0;-.4338,1.2576,0;3.9121,-.2597,0;-2.9531,-9.3875,0;-.6998,-8.0898,0;2.6011,-1.0053,0;-3.705,-8.0843,0;-1.4498,-6.7855,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.9841,-3.3931,0;-5.0394,-5.7397,0;1.8614,-3.8971,0;1.3197,-4.2893,0;1.9355,-2.4078,0;2.1411,-3.0448,0;.4227,-4.289,0;-3.639,-6.5934,0;-2.7724,-6.0944,0;-2.423,-3.8682,0;-2.2172,-4.8468,0;-1.2386,-4.641,0;-1.4444,-3.6624,0;

Duplicates CHEMBL100566_p7;CHEMBL1796652_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p7.sdf

Formula	C₂₅H₂₃N₆O
MW	423.5
InChIKey	BRCCXAUQKZKZAB-UAQHUHHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.28518
PSA	91.42
MR	126.187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.62715
PM7_Total_Energy_ev	-4784.63765
PM7_Electronic_Energy_ev	-44377.17212
PM7_Dipole_Debye	12.91799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.251
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	402.64
PM7_COSMO_Volue_cubic_ang	516.47
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.251
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-7.7005
PM7_Electronigativity_ev	7.7005
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	8.350612624982396
OPENEYE_Name	[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl-[(3~{S})-2-oxo-1-(5-quinolyl)pyrrolidin-3-yl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH2+]C3C(=O)N(CC3)c4cccc5c4cccn5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[NH2+][C@H]1CCN(C1=O)c1cccc2c1cccn2
InChI	1/C25H22N6O/c26-13-18-6-8-19(9-7-18)16-30-17-27-14-20(30)15-29-23-10-12-31(25(23)32)24-5-1-4-22-21(24)3-2-11-28-22/h1-9,11,14,17,23,29H,10,12,15-16H2/p+1/fC25H23N6O/h29H/q+1
InChI_3D	1S/C25H22N6O/c26-13-18-6-8-19(9-7-18)16-30-17-27-14-20(30)15-29-23-10-12-31(25(23)32)24-5-1-4-22-21(24)3-2-11-28-22/h1-9,11,14,17,23,29H,10,12,15-16H2/p+1/t23-/m0/s1
AuxInfo	1/1/N:2,3,6,9,10,4,5,7,8,21,11,22,1,12,25,24,13,14,16,19,15,17,23,18,20,26,27,28,31,29,30,32/E:(6,7)(8,9)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;d2;s2;s3;;;s1s4d5;s6;s7d8;s9d15;d10s15;d12;;;s21;s20s21;s16;s19;t1;s12d13;d11s17;s13s19s24;s18s20s22;s23s25;d20;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s24;s24;s25;s25;s31;s31;/rC:-1.2042,-9.8191,0;0,1.0089,0;3.4805,-.0073,0;-2.7033,-8.9544,0;-1.1998,-8.0885,0;2.6039,-.5053,0;-3.205,-8.0834,0;-1.7015,-7.2175,0;.8707,1.5185,0;;3.4848,1.0014,0;-4.0383,-3.8902,0;-4.7034,-5.3694,0;-1.7033,-8.9526,0;1.7371,0,0;-2.7066,-7.2105,0;1.7414,1.0089,0;.8707,-.4993,0;-3.2987,-4.5632,0;.065,-2.8397,0;1.3726,-3.7921,0;1.6848,-2.8405,0;.3711,-3.7917,0;-3.2057,-6.3439,0;-2.3201,-4.3575,0;-.7051,-10.6857,0;-4.9069,-4.3886,0;2.6125,1.5125,0;-3.7048,-5.4773,0;.8726,-2.2493,0;-1.3415,-4.1517,0;-.886,-2.5307,0;-.4338,1.2576,0;3.9121,-.2597,0;-2.9531,-9.3875,0;-.6998,-8.0898,0;2.6011,-1.0053,0;-3.705,-8.0843,0;-1.4498,-6.7855,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.9841,-3.3931,0;-5.0394,-5.7397,0;1.8614,-3.8971,0;1.3197,-4.2893,0;1.9355,-2.4078,0;2.1411,-3.0448,0;.4227,-4.289,0;-3.639,-6.5934,0;-2.7724,-6.0944,0;-2.423,-3.8682,0;-2.2172,-4.8468,0;-1.2386,-4.641,0;-1.4444,-3.6624,0;
Duplicates	CHEMBL100566_p7;CHEMBL1796652_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p7.sdf