CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100566_p0 (586)

Formula C₂₅H₂₂N₆O

MW 422.49

InChIKey BRCCXAUQKZKZAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.70228

PSA 86.84

MR 124.93

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.69411

PM7_Total_Energy_ev -4777.67259

PM7_Electronic_Energy_ev -43763.62436

PM7_Dipole_Debye 7.12913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.618

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 404.65

PM7_COSMO_Volue_cubic_ang 515.12

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.618

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.990781649699817

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

SMILES C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)c4cccc5c4cccn5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1CN[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

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/t23-/m0/s1

AuxInfo 1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.9867,-10.6518,0;0,1.0089,0;3.4805,-.0073,0;1.2653,-10.4731,0;2.2854,-9.0696,0;2.6039,-.5053,0;.4522,-9.8821,0;1.4723,-8.4786,0;.8707,1.5185,0;;3.4848,1.0014,0;-2.0177,-6.3926,0;-2.0222,-8.0144,0;2.1778,-10.0639,0;1.7371,0,0;.5516,-8.8819,0;1.7414,1.0089,0;.8707,-.4993,0;-1.0679,-6.7057,0;.065,-2.8397,0;1.3726,-3.7921,0;1.6848,-2.8405,0;.3711,-3.7917,0;-.2573,-8.2939,0;-.2581,-6.119,0;3.7956,-11.2397,0;-2.6077,-7.2017,0;2.6125,1.5125,0;-1.0662,-7.706,0;.8726,-2.2493,0;.5517,-5.5323,0;-.886,-2.5307,0;-.4338,1.2576,0;3.9121,-.2597,0;1.2137,-10.9704,0;2.7425,-8.867,0;2.6011,-1.0053,0;-.004,-10.0867,0;1.5261,-7.9815,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.1707,-5.9166,0;-2.1781,-8.4894,0;1.8614,-3.8971,0;1.3197,-4.2893,0;1.9355,-2.4078,0;2.1411,-3.0448,0;-.1182,-3.8945,0;-.5513,-8.6984,0;.0366,-7.8895,0;.0352,-6.5239,0;-.5515,-5.7141,0;1.0082,-5.7363,0;

Duplicates CHEMBL100566_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p0.sdf

Formula	C₂₅H₂₂N₆O
MW	422.49
InChIKey	BRCCXAUQKZKZAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.70228
PSA	86.84
MR	124.93
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.69411
PM7_Total_Energy_ev	-4777.67259
PM7_Electronic_Energy_ev	-43763.62436
PM7_Dipole_Debye	7.12913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.618
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	404.65
PM7_COSMO_Volue_cubic_ang	515.12
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.618
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.990781649699817
OPENEYE_Name	4-[[5-[[[(3~{S})-2-oxo-1-(5-quinolyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)Cn2cncc2CNC3C(=O)N(CC3)c4cccc5c4cccn5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1CN[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
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/t23-/m0/s1
AuxInfo	1/0/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)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.9867,-10.6518,0;0,1.0089,0;3.4805,-.0073,0;1.2653,-10.4731,0;2.2854,-9.0696,0;2.6039,-.5053,0;.4522,-9.8821,0;1.4723,-8.4786,0;.8707,1.5185,0;;3.4848,1.0014,0;-2.0177,-6.3926,0;-2.0222,-8.0144,0;2.1778,-10.0639,0;1.7371,0,0;.5516,-8.8819,0;1.7414,1.0089,0;.8707,-.4993,0;-1.0679,-6.7057,0;.065,-2.8397,0;1.3726,-3.7921,0;1.6848,-2.8405,0;.3711,-3.7917,0;-.2573,-8.2939,0;-.2581,-6.119,0;3.7956,-11.2397,0;-2.6077,-7.2017,0;2.6125,1.5125,0;-1.0662,-7.706,0;.8726,-2.2493,0;.5517,-5.5323,0;-.886,-2.5307,0;-.4338,1.2576,0;3.9121,-.2597,0;1.2137,-10.9704,0;2.7425,-8.867,0;2.6011,-1.0053,0;-.004,-10.0867,0;1.5261,-7.9815,0;.8707,2.0185,0;-.4326,-.2506,0;3.9191,1.2491,0;-2.1707,-5.9166,0;-2.1781,-8.4894,0;1.8614,-3.8971,0;1.3197,-4.2893,0;1.9355,-2.4078,0;2.1411,-3.0448,0;-.1182,-3.8945,0;-.5513,-8.6984,0;.0366,-7.8895,0;.0352,-6.5239,0;-.5515,-5.7141,0;1.0082,-5.7363,0;
Duplicates	CHEMBL100566_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100566_p0.sdf