CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100837_t1 (883)

Formula C₂₄H₂₆N₆O₂

MW 430.51

InChIKey RMOLGGGFOCOFKL-DOWLYPPSNA-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 17.94392

PM7_Total_Energy_ev -5006.13197

PM7_Electronic_Energy_ev -42712.03315

PM7_Dipole_Debye 1.30366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 456.12

PM7_COSMO_Volue_cubic_ang 526.75

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 2.353570345744681

OPENEYE_Name ~{N}-[(2-methyl-3~{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)[nH]c(n4)C

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)[nH]c(n2)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/h25-26,29H

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;s11s13;s14d16;s12d13;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;s25;s29;s30;/rC:-.0294,9.0244,0;-.8962,9.5232,0;-.0222,8.0244,0;-1.7645,9.0169,0;-.8906,7.5181,0;;.868,-.4979,0;.868,1.5137,0;-1.7661,8.0118,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;4.2858,.5023,0;-4.3446,2.4957,0;-2.63,7.5081,0;-.8675,1.5033,0;-2.6053,3.4982,0;-3.4939,7.0043,0;2.6938,1.3168,0;-5.2166,4.9957,0;2.6938,-.3126,0;-3.4728,3.9957,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;.4025,9.2763,0;-.8976,10.0232,0;.4122,7.7769,0;-2.1979,9.2663,0;-.887,7.0181,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-5.6491,3.7451,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-2.8819,7.94,0;-2.3781,7.0761,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-3.7457,7.4363,0;-3.242,6.5724,0;2.8483,1.7923,0;-4.7918,6.7488,0;-2.1672,1.7495,0;

Duplicates CHEMBL100837_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t1.sdf

Formula	C₂₄H₂₆N₆O₂
MW	430.51
InChIKey	RMOLGGGFOCOFKL-DOWLYPPSNA-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	17.94392
PM7_Total_Energy_ev	-5006.13197
PM7_Electronic_Energy_ev	-42712.03315
PM7_Dipole_Debye	1.30366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	456.12
PM7_COSMO_Volue_cubic_ang	526.75
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	2.353570345744681
OPENEYE_Name	~{N}-[(2-methyl-3~{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)[nH]c(n4)C
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)[nH]c(n2)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/h25-26,29H
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;s11s13;s14d16;s12d13;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;s25;s29;s30;/rC:-.0294,9.0244,0;-.8962,9.5232,0;-.0222,8.0244,0;-1.7645,9.0169,0;-.8906,7.5181,0;;.868,-.4979,0;.868,1.5137,0;-1.7661,8.0118,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;3.2858,.5022,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;4.2858,.5023,0;-4.3446,2.4957,0;-2.63,7.5081,0;-.8675,1.5033,0;-2.6053,3.4982,0;-3.4939,7.0043,0;2.6938,1.3168,0;-5.2166,4.9957,0;2.6938,-.3126,0;-3.4728,3.9957,0;-4.3577,6.5006,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;.4025,9.2763,0;-.8976,10.0232,0;.4122,7.7769,0;-2.1979,9.2663,0;-.887,7.0181,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;-5.6491,3.7451,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-2.8819,7.94,0;-2.3781,7.0761,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-3.7457,7.4363,0;-3.242,6.5724,0;2.8483,1.7923,0;-4.7918,6.7488,0;-2.1672,1.7495,0;
Duplicates	CHEMBL100837_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100837_t1.sdf