CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101563_t1 (1652)

Formula C₂₃H₂₄N₆O₂

MW 416.48

InChIKey BDCJAGQAAOPKLF-ZYBQDSMONA-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 28.03076

PM7_Total_Energy_ev -4855.9589

PM7_Electronic_Energy_ev -40549.6508

PM7_Dipole_Debye 1.24748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 435.8

PM7_COSMO_Volue_cubic_ang 505.85

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 7.419

PM7_Global_Hardness_ev 3.7095

PM7_Global_Softness_ev 0.2695781102574471

PM7_Chemical_Potential_ev -4.2835

PM7_Electronigativity_ev 4.2835

PM7_Back_Donation_Energy_ev -0.927375

PM7_Electrophilicity_ev 2.4731597587275913

OPENEYE_Name ~{N}-(3~{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)[nH]cn4

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)[nH]cn2

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/h24-25,28H

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;s9s12;s14d16;d9s13;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;s24;s28;s29;/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;3.2858,.5022,0;-1.7661,8.0118,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-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;-4.3446,2.4957,0;-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;3.7858,.5022,0;-5.6491,3.7451,0;-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 CHEMBL101563_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t1.sdf

Formula	C₂₃H₂₄N₆O₂
MW	416.48
InChIKey	BDCJAGQAAOPKLF-ZYBQDSMONA-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	28.03076
PM7_Total_Energy_ev	-4855.9589
PM7_Electronic_Energy_ev	-40549.6508
PM7_Dipole_Debye	1.24748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	435.8
PM7_COSMO_Volue_cubic_ang	505.85
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	7.419
PM7_Global_Hardness_ev	3.7095
PM7_Global_Softness_ev	0.2695781102574471
PM7_Chemical_Potential_ev	-4.2835
PM7_Electronigativity_ev	4.2835
PM7_Back_Donation_Energy_ev	-0.927375
PM7_Electrophilicity_ev	2.4731597587275913
OPENEYE_Name	~{N}-(3~{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)[nH]cn4
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1ccc2c(c1)[nH]cn2
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/h24-25,28H
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;s9s12;s14d16;d9s13;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;s24;s28;s29;/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;3.2858,.5022,0;-1.7661,8.0118,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-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;-4.3446,2.4957,0;-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;3.7858,.5022,0;-5.6491,3.7451,0;-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	CHEMBL101563_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101563_t1.sdf