CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100838_t0 (884)

Formula C₂₄H₂₆N₆O₂

MW 430.51

InChIKey KFINWBRPBCKOHE-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 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 13.39046

PM7_Total_Energy_ev -5006.07793

PM7_Electronic_Energy_ev -46239.60531

PM7_Dipole_Debye 2.83386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 414.95

PM7_COSMO_Volue_cubic_ang 536.83

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.2475

PM7_Electronigativity_ev 4.2475

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.3336251778553874

OPENEYE_Name ~{N}-(1~{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)nc[nH]4

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NC[C@H](c1ccccc1)C)NCc1ccc2c(c1)nc[nH]2

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/h25-26,28H

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;d9s12;s14d16;s9s13;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;s27;s29;s30;/rC:-4.1858,-11.526,0;-5.1858,-11.5289,0;-3.6833,-10.6614,0;-5.6884,-10.6584,0;-4.1859,-9.7908,0;;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;-5.191,-9.7849,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-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;-6.932,-8.7694,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-5.2,-7.7694,0;-6.066,-8.2694,0;2.6938,-1.3184,0;-5.1994,-5.0182,0;2.6938,.311,0;-3.4599,-4.0107,0;-4.334,-7.2694,0;-1.7306,-2.0082,0;-2.599,-5.5169,0;-.8625,-3.507,0;-3.9358,-11.959,0;-5.4352,-11.9623,0;-3.1833,-10.6621,0;-6.1884,-10.6599,0;-3.9346,-9.3586,0;-.4337,.2487,0;.868,1.0079,0;.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;-6.682,-9.2024,0;-7.182,-8.3364,0;-7.365,-9.0194,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-5.45,-7.3364,0;-4.95,-8.2024,0;-6.316,-7.8364,0;2.8483,.7865,0;-3.901,-7.5194,0;-2.164,-1.7588,0;

Duplicates CHEMBL100838_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t0.sdf

Formula	C₂₄H₂₆N₆O₂
MW	430.51
InChIKey	KFINWBRPBCKOHE-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	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	13.39046
PM7_Total_Energy_ev	-5006.07793
PM7_Electronic_Energy_ev	-46239.60531
PM7_Dipole_Debye	2.83386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	414.95
PM7_COSMO_Volue_cubic_ang	536.83
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.2475
PM7_Electronigativity_ev	4.2475
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.3336251778553874
OPENEYE_Name	~{N}-(1~{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)nc[nH]4
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NC[C@H](c1ccccc1)C)NCc1ccc2c(c1)nc[nH]2
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/h25-26,28H
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;d9s12;s14d16;s9s13;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;s27;s29;s30;/rC:-4.1858,-11.526,0;-5.1858,-11.5289,0;-3.6833,-10.6614,0;-5.6884,-10.6584,0;-4.1859,-9.7908,0;;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;-5.191,-9.7849,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-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;-6.932,-8.7694,0;-.8653,-1.507,0;-2.5946,-3.5094,0;-5.2,-7.7694,0;-6.066,-8.2694,0;2.6938,-1.3184,0;-5.1994,-5.0182,0;2.6938,.311,0;-3.4599,-4.0107,0;-4.334,-7.2694,0;-1.7306,-2.0082,0;-2.599,-5.5169,0;-.8625,-3.507,0;-3.9358,-11.959,0;-5.4352,-11.9623,0;-3.1833,-10.6621,0;-6.1884,-10.6599,0;-3.9346,-9.3586,0;-.4337,.2487,0;.868,1.0079,0;.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;-6.682,-9.2024,0;-7.182,-8.3364,0;-7.365,-9.0194,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-2.344,-3.9421,0;-2.8452,-3.0768,0;-5.45,-7.3364,0;-4.95,-8.2024,0;-6.316,-7.8364,0;2.8483,.7865,0;-3.901,-7.5194,0;-2.164,-1.7588,0;
Duplicates	CHEMBL100838_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100838_t0.sdf