CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101563_t0 (1651)

Formula C₂₃H₂₄N₆O₂

MW 416.48

InChIKey BDCJAGQAAOPKLF-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.8629

PSA 104.7

MR 120.079

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.94306

PM7_Total_Energy_ev -4856.11651

PM7_Electronic_Energy_ev -41893.07558

PM7_Dipole_Debye 4.66169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 431.3

PM7_COSMO_Volue_cubic_ang 506.69

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 2.4344153314381702

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

SMILES c1ccc(cc1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)nc[nH]4

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)nc[nH]2

InChI 1/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)14-21(30)25-13-18-7-8-19-20(11-18)28-15-27-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H,27,28)/f/h24-25,27H

InChI_3D 1S/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)14-21(30)25-13-18-7-8-19-20(11-18)28-15-27-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H,27,28)

AuxInfo 1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,22,9,15,10,11,13,12,18,16,17,28,29,25,26,24,27,31,30/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;s16;;s15;s10;s11;s18;s20;d9s12;s14d16;s9s13;s15s17s22;s16s23;s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s29;/rC:.0052,-9.0245,0;-.8594,-9.527,0;.0081,-8.0245,0;-1.73,-9.0244,0;-.8625,-7.5219,0;;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;-1.7359,-8.0193,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-5.2035,-4.0182,0;-4.3338,-3.5144,0;-4.334,-5.5194,0;-3.4643,-5.0156,0;-1.7292,-3.0082,0;-4.3381,-2.5144,0;-2.6019,-7.5193,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-3.468,-7.0194,0;2.6938,-1.3184,0;-5.1994,-5.0182,0;2.6938,.311,0;-3.4599,-4.0107,0;-4.334,-6.5194,0;-1.7306,-2.0082,0;-2.599,-5.5169,0;-.8625,-3.507,0;.4382,-9.2745,0;-.8587,-10.027,0;.4414,-7.7751,0;-2.1622,-9.2757,0;-.861,-7.0219,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;-5.6372,-3.7694,0;-4.8381,-2.5166,0;-3.8381,-2.5123,0;-4.3402,-2.0145,0;-2.8519,-7.9524,0;-2.3519,-7.0863,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.718,-7.4524,0;-3.218,-6.5863,0;2.8483,.7865,0;-4.767,-6.7694,0;-2.164,-1.7588,0;

Duplicates CHEMBL101563_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t0.sdf

Formula	C₂₃H₂₄N₆O₂
MW	416.48
InChIKey	BDCJAGQAAOPKLF-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.8629
PSA	104.7
MR	120.079
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.94306
PM7_Total_Energy_ev	-4856.11651
PM7_Electronic_Energy_ev	-41893.07558
PM7_Dipole_Debye	4.66169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	431.3
PM7_COSMO_Volue_cubic_ang	506.69
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	2.4344153314381702
OPENEYE_Name	~{N}-(1~{H}-benzimidazol-5-ylmethyl)-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)CCNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)nc[nH]4
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)nc[nH]2
InChI	1/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)14-21(30)25-13-18-7-8-19-20(11-18)28-15-27-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H,27,28)/f/h24-25,27H
InChI_3D	1S/C23H24N6O2/c1-16-12-26-22(24-10-9-17-5-3-2-4-6-17)23(31)29(16)14-21(30)25-13-18-7-8-19-20(11-18)28-15-27-19/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,26)(H,25,30)(H,27,28)
AuxInfo	1/1/N:19,1,2,3,4,5,6,7,20,23,8,14,21,22,9,15,10,11,13,12,18,16,17,28,29,25,26,24,27,31,30/E:(3,4)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;s16;;s15;s10;s11;s18;s20;d9s12;s14d16;s9s13;s15s17s22;s16s23;s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;s29;/rC:.0052,-9.0245,0;-.8594,-9.527,0;.0081,-8.0245,0;-1.73,-9.0244,0;-.8625,-7.5219,0;;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;-1.7359,-8.0193,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-5.2035,-4.0182,0;-4.3338,-3.5144,0;-4.334,-5.5194,0;-3.4643,-5.0156,0;-1.7292,-3.0082,0;-4.3381,-2.5144,0;-2.6019,-7.5193,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-3.468,-7.0194,0;2.6938,-1.3184,0;-5.1994,-5.0182,0;2.6938,.311,0;-3.4599,-4.0107,0;-4.334,-6.5194,0;-1.7306,-2.0082,0;-2.599,-5.5169,0;-.8625,-3.507,0;.4382,-9.2745,0;-.8587,-10.027,0;.4414,-7.7751,0;-2.1622,-9.2757,0;-.861,-7.0219,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;-5.6372,-3.7694,0;-4.8381,-2.5166,0;-3.8381,-2.5123,0;-4.3402,-2.0145,0;-2.8519,-7.9524,0;-2.3519,-7.0863,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-3.718,-7.4524,0;-3.218,-6.5863,0;2.8483,.7865,0;-4.767,-6.7694,0;-2.164,-1.7588,0;
Duplicates	CHEMBL101563_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t0.sdf