CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101562_t0 (1649)

Formula C₂₄H₂₆N₆O₃

MW 446.51

InChIKey ONZJIEKRQSNWMY-OCEIMPISNA-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 -16.83455

PM7_Total_Energy_ev -5301.03257

PM7_Electronic_Energy_ev -46241.02814

PM7_Dipole_Debye 5.24318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.188

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 459.24

PM7_COSMO_Volue_cubic_ang 539.38

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.188

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -4.3245

PM7_Electronigativity_ev 4.3245

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 2.4202536883654715

OPENEYE_Name ~{N}-(1~{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)nc[nH]2

Canonical_SMILES COc1ccc(cc1)CCNc1ncc(n(c1=O)CC(=O)NCc1ccc2c(c1)nc[nH]2)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/h25-26,28H

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;d8s11;s14d16;s8s12;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;s27;s29;s30;/rC:;-.8713,-7.5168,0;-1.7388,-9.0193,0;.868,.5079,0;-.0008,-8.0194,0;-.8682,-9.5219,0;.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;.0052,-9.0245,0;-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;1.7372,-9.0245,0;-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;.8712,-9.5245,0;-.4337,.2487,0;-.8721,-7.0168,0;-2.1722,-9.2687,0;.868,1.0079,0;.4315,-7.7681,0;-.8697,-10.0219,0;.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;1.4872,-8.5914,0;1.9872,-9.4575,0;2.1702,-8.7744,0;-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 CHEMBL101562_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t0.sdf

Formula	C₂₄H₂₆N₆O₃
MW	446.51
InChIKey	ONZJIEKRQSNWMY-OCEIMPISNA-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	-16.83455
PM7_Total_Energy_ev	-5301.03257
PM7_Electronic_Energy_ev	-46241.02814
PM7_Dipole_Debye	5.24318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.188
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	459.24
PM7_COSMO_Volue_cubic_ang	539.38
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.188
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-4.3245
PM7_Electronigativity_ev	4.3245
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	2.4202536883654715
OPENEYE_Name	~{N}-(1~{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)nc[nH]2
Canonical_SMILES	COc1ccc(cc1)CCNc1ncc(n(c1=O)CC(=O)NCc1ccc2c(c1)nc[nH]2)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/h25-26,28H
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;d8s11;s14d16;s8s12;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;s27;s29;s30;/rC:;-.8713,-7.5168,0;-1.7388,-9.0193,0;.868,.5079,0;-.0008,-8.0194,0;-.8682,-9.5219,0;.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;.0052,-9.0245,0;-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;1.7372,-9.0245,0;-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;.8712,-9.5245,0;-.4337,.2487,0;-.8721,-7.0168,0;-2.1722,-9.2687,0;.868,1.0079,0;.4315,-7.7681,0;-.8697,-10.0219,0;.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;1.4872,-8.5914,0;1.9872,-9.4575,0;2.1702,-8.7744,0;-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	CHEMBL101562_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101562_t0.sdf