CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101562_t1 (1650)

Formula C₂₄H₂₆N₆O₃

MW 446.51

InChIKey ONZJIEKRQSNWMY-DOWLYPPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.8715

PSA 113.93

MR 126.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.73223

PM7_Total_Energy_ev -5300.87508

PM7_Electronic_Energy_ev -44713.08696

PM7_Dipole_Debye 2.21337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.974

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 464.58

PM7_COSMO_Volue_cubic_ang 537.97

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 7.974

PM7_Energy_Gap_ev 7.407

PM7_Global_Hardness_ev 3.7035

PM7_Global_Softness_ev 0.27001485081679494

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -0.925875

PM7_Electrophilicity_ev 2.4621534021871203

OPENEYE_Name ~{N}-(3~{H}-benzimidazol-5-ylmethyl)-2-[3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-2-oxo-pyrazin-1-yl]acetamide

SMILES c1cc2c(cc1CNC(=O)Cn3c(cnc(c3=O)NCCc4ccc(cc4)OC)C)[nH]cn2

Canonical_SMILES COc1ccc(cc1)CCNc1ncc(n(c1=O)CC(=O)NCc1ccc2c(c1)[nH]cn2)C

InChI 1/C24H26N6O3/c1-16-12-27-23(25-10-9-17-3-6-19(33-2)7-4-17)24(32)30(16)14-22(31)26-13-18-5-8-20-21(11-18)29-15-28-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)/f/h25-26,29H

InChI_3D 1S/C24H26N6O3/c1-16-12-27-23(25-10-9-17-3-6-19(33-2)7-4-17)24(32)30(16)14-22(31)26-13-18-5-8-20-21(11-18)29-15-28-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)

AuxInfo 1/1/N:19,20,2,3,1,5,6,4,21,24,7,14,22,23,8,15,9,10,13,12,11,18,16,17,29,30,26,27,25,28,32,31,33/E:(3,4)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s2d3;s1d7;s7;s4d11;s5d6;;d14;;s16;;s15;;s9;s10;s18;s21;s8s11;s14d16;d8s12;s15s17s23;s16s24;s18s22;d17;d18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;/rC:;-6.0705,-1.5043,0;-7.8055,-1.5069,0;.868,-.4979,0;-6.069,-2.5095,0;-7.804,-2.5121,0;.868,1.5137,0;3.2858,.5022,0;-6.9388,-1.0081,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-6.9357,-3.0185,0;-5.2151,3.9981,0;-4.3432,3.4981,0;-6.0781,2.4932,0;-5.2062,1.9932,0;-2.5995,1.4982,0;-3.4801,4.0031,0;-6.0674,-4.5172,0;-6.9403,-.0081,0;-.8675,1.5033,0;-3.467,1.9957,0;-6.9419,.9919,0;2.6938,1.3168,0;-6.0783,3.4932,0;2.6938,-.3126,0;-4.3345,2.4932,0;-6.9434,1.9919,0;-1.735,2.0008,0;-5.2062,.9932,0;-2.5966,.4982,0;-6.9342,-4.0185,0;-.4327,-.2506,0;-5.6383,-1.253,0;-8.2386,-1.257,0;.8677,-.9979,0;-5.6349,-2.7575,0;-8.2374,-2.7615,0;.868,2.0137,0;3.7858,.5022,0;-5.2173,4.4981,0;-3.2276,3.5716,0;-3.7326,4.4347,0;-3.0485,4.2556,0;-5.8181,-4.0838,0;-6.3168,-4.9506,0;-5.634,-4.7665,0;-7.4403,-.0089,0;-6.4403,-.0073,0;-.6187,1.937,0;-1.1162,1.0695,0;-3.7157,1.562,0;-3.2183,2.4295,0;-7.4419,.9911,0;-6.4419,.9927,0;2.8483,1.7923,0;-7.3768,2.2412,0;-1.7364,2.5008,0;

Duplicates CHEMBL101562_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t1.sdf

Formula	C₂₄H₂₆N₆O₃
MW	446.51
InChIKey	ONZJIEKRQSNWMY-DOWLYPPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.8715
PSA	113.93
MR	126.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.73223
PM7_Total_Energy_ev	-5300.87508
PM7_Electronic_Energy_ev	-44713.08696
PM7_Dipole_Debye	2.21337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.974
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	464.58
PM7_COSMO_Volue_cubic_ang	537.97
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	7.974
PM7_Energy_Gap_ev	7.407
PM7_Global_Hardness_ev	3.7035
PM7_Global_Softness_ev	0.27001485081679494
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-0.925875
PM7_Electrophilicity_ev	2.4621534021871203
OPENEYE_Name	~{N}-(3~{H}-benzimidazol-5-ylmethyl)-2-[3-[2-(4-methoxyphenyl)ethylamino]-6-methyl-2-oxo-pyrazin-1-yl]acetamide
SMILES	c1cc2c(cc1CNC(=O)Cn3c(cnc(c3=O)NCCc4ccc(cc4)OC)C)[nH]cn2
Canonical_SMILES	COc1ccc(cc1)CCNc1ncc(n(c1=O)CC(=O)NCc1ccc2c(c1)[nH]cn2)C
InChI	1/C24H26N6O3/c1-16-12-27-23(25-10-9-17-3-6-19(33-2)7-4-17)24(32)30(16)14-22(31)26-13-18-5-8-20-21(11-18)29-15-28-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)/f/h25-26,29H
InChI_3D	1S/C24H26N6O3/c1-16-12-27-23(25-10-9-17-3-6-19(33-2)7-4-17)24(32)30(16)14-22(31)26-13-18-5-8-20-21(11-18)29-15-28-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)
AuxInfo	1/1/N:19,20,2,3,1,5,6,4,21,24,7,14,22,23,8,15,9,10,13,12,11,18,16,17,29,30,26,27,25,28,32,31,33/E:(3,4)(6,7)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s2d3;s1d7;s7;s4d11;s5d6;;d14;;s16;;s15;;s9;s10;s18;s21;s8s11;s14d16;d8s12;s15s17s23;s16s24;s18s22;d17;d18;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s30;/rC:;-6.0705,-1.5043,0;-7.8055,-1.5069,0;.868,-.4979,0;-6.069,-2.5095,0;-7.804,-2.5121,0;.868,1.5137,0;3.2858,.5022,0;-6.9388,-1.0081,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-6.9357,-3.0185,0;-5.2151,3.9981,0;-4.3432,3.4981,0;-6.0781,2.4932,0;-5.2062,1.9932,0;-2.5995,1.4982,0;-3.4801,4.0031,0;-6.0674,-4.5172,0;-6.9403,-.0081,0;-.8675,1.5033,0;-3.467,1.9957,0;-6.9419,.9919,0;2.6938,1.3168,0;-6.0783,3.4932,0;2.6938,-.3126,0;-4.3345,2.4932,0;-6.9434,1.9919,0;-1.735,2.0008,0;-5.2062,.9932,0;-2.5966,.4982,0;-6.9342,-4.0185,0;-.4327,-.2506,0;-5.6383,-1.253,0;-8.2386,-1.257,0;.8677,-.9979,0;-5.6349,-2.7575,0;-8.2374,-2.7615,0;.868,2.0137,0;3.7858,.5022,0;-5.2173,4.4981,0;-3.2276,3.5716,0;-3.7326,4.4347,0;-3.0485,4.2556,0;-5.8181,-4.0838,0;-6.3168,-4.9506,0;-5.634,-4.7665,0;-7.4403,-.0089,0;-6.4403,-.0073,0;-.6187,1.937,0;-1.1162,1.0695,0;-3.7157,1.562,0;-3.2183,2.4295,0;-7.4419,.9911,0;-6.4419,.9927,0;2.8483,1.7923,0;-7.3768,2.2412,0;-1.7364,2.5008,0;
Duplicates	CHEMBL101562_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t1.sdf