CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100838_t1 (885)

Formula C₂₄H₂₆N₆O₂

MW 430.51

InChIKey KFINWBRPBCKOHE-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 2

Chiral_Centers 1

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 2.36

logP 3.4239

PSA 104.7

MR 124.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.06652

PM7_Total_Energy_ev -5005.88775

PM7_Electronic_Energy_ev -43054.24654

PM7_Dipole_Debye 1.13277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.966

PM7_LUMO_Energy_ev -0.575

PM7_COSMO_Area_square_ang 449.29

PM7_COSMO_Volue_cubic_ang 525.36

PM7_Electron_Affinity_ev 0.575

PM7_Ionization_Energy_ev 7.966

PM7_Energy_Gap_ev 7.391

PM7_Global_Hardness_ev 3.6955

PM7_Global_Softness_ev 0.2705993776214315

PM7_Chemical_Potential_ev -4.2705

PM7_Electronigativity_ev 4.2705

PM7_Back_Donation_Energy_ev -0.923875

PM7_Electrophilicity_ev 2.467483459613043

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

SMILES c1ccc(cc1)C(C)CNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)[nH]cn4

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NC[C@H](c1ccccc1)C)NCc1ccc2c(c1)[nH]cn2

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

InChI_3D 1S/C24H26N6O2/c1-16(19-6-4-3-5-7-19)11-26-23-24(32)30(17(2)12-27-23)14-22(31)25-13-18-8-9-20-21(10-18)29-15-28-20/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,25,31)(H,26,27)(H,28,29)/t16-/m1/s1

AuxInfo 1/1/N:20,19,1,2,3,4,5,6,7,8,23,14,21,22,9,24,15,11,10,13,12,18,16,17,30,29,26,27,25,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;s16;;s15;;s11;s18;;s10s20s23;s9s12;s14d16;d9s13;s15s17s22;s16s23;s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;/rC:-10.122,-1.8571,0;-10.1206,-2.8571,0;-9.2596,-1.3509,0;-9.248,-3.356,0;-8.3869,-1.8497,0;;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;-8.3767,-2.8548,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-3.3599,-2.8457,0;-2.8599,-1.9738,0;-4.8648,-1.9827,0;-4.3648,-1.1108,0;-2.3649,.6329,0;-1.8599,-1.9738,0;-7.3537,-4.5915,0;-.8675,1.5033,0;-2.8624,-.2346,0;-6.3611,-2.8552,0;-6.8574,-3.7233,0;2.6938,1.3168,0;-4.3599,-2.8459,0;2.6938,-.3126,0;-3.3599,-1.1021,0;-5.8648,-1.987,0;-1.365,.6358,0;-4.8698,-.2477,0;-2.8675,1.4975,0;-10.5561,-1.609,0;-10.5529,-3.1084,0;-9.2625,-.8509,0;-9.2473,-3.856,0;-7.9557,-1.5966,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-3.1093,-3.2784,0;-1.8599,-2.4738,0;-1.8599,-1.4738,0;-1.3599,-1.9738,0;-7.7877,-4.3433,0;-6.9196,-4.8396,0;-7.6018,-5.0256,0;-1.3012,1.752,0;-.6187,1.937,0;-3.2962,.0142,0;-2.4287,-.4833,0;-5.927,-3.1033,0;-6.7952,-2.607,0;-6.4233,-3.9715,0;2.8483,1.7923,0;-6.1167,-1.5551,0;-1.1137,.2035,0;

Duplicates CHEMBL100838_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t1.sdf

Formula	C₂₄H₂₆N₆O₂
MW	430.51
InChIKey	KFINWBRPBCKOHE-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	2
Chiral_Centers	1
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	2.36
logP	3.4239
PSA	104.7
MR	124.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.06652
PM7_Total_Energy_ev	-5005.88775
PM7_Electronic_Energy_ev	-43054.24654
PM7_Dipole_Debye	1.13277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.966
PM7_LUMO_Energy_ev	-0.575
PM7_COSMO_Area_square_ang	449.29
PM7_COSMO_Volue_cubic_ang	525.36
PM7_Electron_Affinity_ev	0.575
PM7_Ionization_Energy_ev	7.966
PM7_Energy_Gap_ev	7.391
PM7_Global_Hardness_ev	3.6955
PM7_Global_Softness_ev	0.2705993776214315
PM7_Chemical_Potential_ev	-4.2705
PM7_Electronigativity_ev	4.2705
PM7_Back_Donation_Energy_ev	-0.923875
PM7_Electrophilicity_ev	2.467483459613043
OPENEYE_Name	~{N}-(3~{H}-benzimidazol-5-ylmethyl)-2-[6-methyl-2-oxo-3-[[(2~{S})-2-phenylpropyl]amino]pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)C(C)CNc2c(=O)n(c(cn2)C)CC(=O)NCc3ccc4c(c3)[nH]cn4
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NC[C@H](c1ccccc1)C)NCc1ccc2c(c1)[nH]cn2
InChI	1/C24H26N6O2/c1-16(19-6-4-3-5-7-19)11-26-23-24(32)30(17(2)12-27-23)14-22(31)25-13-18-8-9-20-21(10-18)29-15-28-20/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,25,31)(H,26,27)(H,28,29)/f/h25-26,29H
InChI_3D	1S/C24H26N6O2/c1-16(19-6-4-3-5-7-19)11-26-23-24(32)30(17(2)12-27-23)14-22(31)25-13-18-8-9-20-21(10-18)29-15-28-20/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,25,31)(H,26,27)(H,28,29)/t16-/m1/s1
AuxInfo	1/1/N:20,19,1,2,3,4,5,6,7,8,23,14,21,22,9,24,15,11,10,13,12,18,16,17,30,29,26,27,25,28,32,31/E:(4,5)(6,7)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s8;s7d12;;d14;;s16;;s15;;s11;s18;;s10s20s23;s9s12;s14d16;d9s13;s15s17s22;s16s23;s18s21;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;/rC:-10.122,-1.8571,0;-10.1206,-2.8571,0;-9.2596,-1.3509,0;-9.248,-3.356,0;-8.3869,-1.8497,0;;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;-8.3767,-2.8548,0;0,1.0058,0;1.736,1.0058,0;1.736,-.0013,0;-3.3599,-2.8457,0;-2.8599,-1.9738,0;-4.8648,-1.9827,0;-4.3648,-1.1108,0;-2.3649,.6329,0;-1.8599,-1.9738,0;-7.3537,-4.5915,0;-.8675,1.5033,0;-2.8624,-.2346,0;-6.3611,-2.8552,0;-6.8574,-3.7233,0;2.6938,1.3168,0;-4.3599,-2.8459,0;2.6938,-.3126,0;-3.3599,-1.1021,0;-5.8648,-1.987,0;-1.365,.6358,0;-4.8698,-.2477,0;-2.8675,1.4975,0;-10.5561,-1.609,0;-10.5529,-3.1084,0;-9.2625,-.8509,0;-9.2473,-3.856,0;-7.9557,-1.5966,0;-.4327,-.2506,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;-3.1093,-3.2784,0;-1.8599,-2.4738,0;-1.8599,-1.4738,0;-1.3599,-1.9738,0;-7.7877,-4.3433,0;-6.9196,-4.8396,0;-7.6018,-5.0256,0;-1.3012,1.752,0;-.6187,1.937,0;-3.2962,.0142,0;-2.4287,-.4833,0;-5.927,-3.1033,0;-6.7952,-2.607,0;-6.4233,-3.9715,0;2.8483,1.7923,0;-6.1167,-1.5551,0;-1.1137,.2035,0;
Duplicates	CHEMBL100838_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t1.sdf