CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100837_t0 (882)

Formula C₂₄H₂₆N₆O₂

MW 430.51

InChIKey RMOLGGGFOCOFKL-OCEIMPISNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

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 2.49

logP 3.1713

PSA 104.7

MR 125.045

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.0074

PM7_Total_Energy_ev -5006.28646

PM7_Electronic_Energy_ev -44062.36536

PM7_Dipole_Debye 5.21997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.183

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 451.1

PM7_COSMO_Volue_cubic_ang 528.68

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.183

PM7_Energy_Gap_ev 7.84

PM7_Global_Hardness_ev 3.92

PM7_Global_Softness_ev 0.25510204081632654

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -0.98

PM7_Electrophilicity_ev 2.31800625

OPENEYE_Name ~{N}-[(2-methyl-1~{H}-benzimidazol-5-yl)methyl]-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)C

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

InChI 1/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-20-21(12-19)29-17(2)28-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)/f/h25-26,28H

InChI_3D 1S/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-20-21(12-19)29-17(2)28-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)

AuxInfo 1/1/N:20,19,1,2,3,4,5,6,7,21,24,8,14,22,23,15,13,9,10,12,11,18,16,17,29,30,26,27,25,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;d14;;s16;;s13;s15;s9;s10;s18;s21;s11d13;s14d16;s12s13;s15s17s23;s16s24;s18s22;d17;d18;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:.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;-1.7359,-8.0193,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-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;4.2858,-.5035,0;-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;-5.6372,-3.7694,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-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 CHEMBL100837_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t0.sdf

Formula	C₂₄H₂₆N₆O₂
MW	430.51
InChIKey	RMOLGGGFOCOFKL-OCEIMPISNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
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	2.49
logP	3.1713
PSA	104.7
MR	125.045
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.0074
PM7_Total_Energy_ev	-5006.28646
PM7_Electronic_Energy_ev	-44062.36536
PM7_Dipole_Debye	5.21997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.183
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	451.1
PM7_COSMO_Volue_cubic_ang	528.68
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.183
PM7_Energy_Gap_ev	7.84
PM7_Global_Hardness_ev	3.92
PM7_Global_Softness_ev	0.25510204081632654
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-0.98
PM7_Electrophilicity_ev	2.31800625
OPENEYE_Name	~{N}-[(2-methyl-1~{H}-benzimidazol-5-yl)methyl]-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)C
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)nc([nH]2)C
InChI	1/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-20-21(12-19)29-17(2)28-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)/f/h25-26,28H
InChI_3D	1S/C24H26N6O2/c1-16-13-27-23(25-11-10-18-6-4-3-5-7-18)24(32)30(16)15-22(31)26-14-19-8-9-20-21(12-19)29-17(2)28-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,27)(H,26,31)(H,28,29)
AuxInfo	1/1/N:20,19,1,2,3,4,5,6,7,21,24,8,14,22,23,15,13,9,10,12,11,18,16,17,29,30,26,27,25,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;d14;;s16;;s13;s15;s9;s10;s18;s21;s11d13;s14d16;s12s13;s15s17s23;s16s24;s18s22;d17;d18;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:.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;-1.7359,-8.0193,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-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;4.2858,-.5035,0;-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;-5.6372,-3.7694,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-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	CHEMBL100837_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t0.sdf